1-chloro-3-fluoro-2-propan-2-ylbenzene;cumene;1-cyclopropyl-3-fluoro-2-propan-2-ylbenzene;1-cyclopropyl-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,1-dimethyl-4-propan-2-ylcyclohexane;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-3-methyl-2-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);1-methyl-6-propan-2-ylbicyclo[3.1.0]hexane;bis(2-methyl-6-propan-2-ylpyridine);3-propan-2-ylbicyclo[4.1.0]heptane;6-propan-2-ylbicyclo[3.1.0]hexane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;(2-propan-2-ylcyclopropyl)benzene;4-(2-propan-2-ylcyclopropyl)pyridine;6-propan-2-ylspiro[2.4]heptane;5-propan-2-ylspiro[2.3]hexane;6-propan-2-ylspiro[2.5]octane;8-propan-2-ylspiro[2.5]octane;1-propan-2-yl-2-(trifluoromethyl)cyclohexane;(1R,2R,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane

C305H473Cl3F11N3O — CID 159864887

IUPAC1-chloro-3-fluoro-2-propan-2-ylbenzene;cumene;1-cyclopropyl-3-fluoro-2-propan-2-ylbenzene;1-cyclopropyl-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,1-dimethyl-4-propan-2-ylcyclohexane;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-3-methyl-2-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);1-methyl-6-propan-2-ylbicyclo[3.1.0]hexane;bis(2-methyl-6-propan-2-ylpyridine);3-propan-2-ylbicyclo[4.1.0]heptane;6-propan-2-ylbicyclo[3.1.0]hexane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;(2-propan-2-ylcyclopropyl)benzene;4-(2-propan-2-ylcyclopropyl)pyridine;6-propan-2-ylspiro[2.4]heptane;5-propan-2-ylspiro[2.3]hexane;6-propan-2-ylspiro[2.5]octane;8-propan-2-ylspiro[2.5]octane;1-propan-2-yl-2-(trifluoromethyl)cyclohexane;(1R,2R,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
SMILESCC(C)C1C2CCCC21.CC(C)C1C2CCCC21C.CC(C)C1CC1.CC(C)C1CC1c1ccccc1.CC(C)C1CC1c1ccncc1.CC(C)C1CC2(CC2)C1.CC(C)C1CCC(C)(C)CC1.CC(C)C1CCC1.CC(C)C1CCC2(CC1)CC2.CC(C)C1CCC2(CC2)C1.CC(C)C1CCC2CC2C1.CC(C)C1CCCC1.CC(C)C1CCCCC1.CC(C)C1CCCCC12CC2.CC(C)C1CCCCC1C(F)(F)F.CC(C)C1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C.CC(C)c1c(Cl)cccc1Cl.CC(C)c1c(F)cccc1C1CC1.CC(C)c1c(F)cccc1Cl.CC(C)c1c(F)cccc1F.CC(C)c1ccccc1.CC(C)c1ccccc1C(F)F.CC(C)c1ccccc1C1CC1.CC(C)c1ccccc1F.COc1cccc(C)c1C(C)C.Cc1cccc(C(C)C)n1.Cc1cccc(C(C)C)n1.Cc1cccc(F)c1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C
InChIInChI=1S/C13H24.C12H15F.2C12H16.C11H15N.C11H16O.2C11H20.C11H22.C10H17F3.C10H12F2.C10H13F.3C10H18.3C10H14.C9H10Cl2.C9H10ClF.C9H10F2.C9H11F.2C9H13N.2C9H16.C9H18.C9H12.C8H16.C7H14.C6H12/c1-8(2)11-6-10-7-12(9(11)3)13(10,4)5;1-8(2)12-10(9-6-7-9)4-3-5-11(12)13;1-9(2)11-5-3-4-6-12(11)10-7-8-10;1-9(2)11-8-12(11)10-6-4-3-5-7-10;1-8(2)10-7-11(10)9-3-5-12-6-4-9;1-8(2)11-9(3)6-5-7-10(11)12-4;1-9(2)10-3-5-11(6-4-10)7-8-11;1-9(2)10-5-3-4-6-11(10)7-8-11;1-9(2)10-5-7-11(3,4)8-6-10;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11)12;1-7(2)10-8(3)5-4-6-9(10)11;1-7(2)9-8-5-4-6-10(8,9)3;1-7(2)8-3-4-9-6-10(9)5-8;1-8(2)9-3-4-10(7-9)5-6-10;3*1-8(2)10-7-5-4-6-9(10)3;3*1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-5-3-4-6-9(8)10;2*1-7(2)9-6-4-5-8(3)10-9;1-7(2)8-5-9(6-8)3-4-9;1-6(2)9-7-4-3-5-8(7)9;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-7;1-5(2)6-3-4-6/h8-12H,6-7H2,1-5H3;3-5,8-9H,6-7H2,1-2H3;3-6,9-10H,7-8H2,1-2H3;3-7,9,11-12H,8H2,1-2H3;3-6,8,10-11H,7H2,1-2H3;5-8H,1-4H3;2*9-10H,3-8H2,1-2H3;9-10H,5-8H2,1-4H3;7-9H,3-6H2,1-2H3;3-7,10H,1-2H3;4-7H,1-3H3;7-9H,4-6H2,1-3H3;7-10H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;3*4-8H,1-3H3;3*3-6H,1-2H3;3-7H,1-2H3;2*4-7H,1-3H3;7-8H,3-6H2,1-2H3;6-9H,3-5H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3/t9-,10-,11?,12-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1............................../s1
InChIKeyNRPMCBLYRCLOTL-IXGUCJNCSA-N
MW4513.50 g/mol
LogP99.39
Rot. Bonds37

About 1-chloro-3-fluoro-2-propan-2-ylbenzene;cumene;1-cyclopropyl-3-fluoro-2-propan-2-ylbenzene;1-cyclopropyl-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,1-dimethyl-4-propan-2-ylcyclohexane;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-3-methyl-2-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);1-methyl-6-propan-2-ylbicyclo[3.1.0]hexane;bis(2-methyl-6-propan-2-ylpyridine);3-propan-2-ylbicyclo[4.1.0]heptane;6-propan-2-ylbicyclo[3.1.0]hexane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;(2-propan-2-ylcyclopropyl)benzene;4-(2-propan-2-ylcyclopropyl)pyridine;6-propan-2-ylspiro[2.4]heptane;5-propan-2-ylspiro[2.3]hexane;6-propan-2-ylspiro[2.5]octane;8-propan-2-ylspiro[2.5]octane;1-propan-2-yl-2-(trifluoromethyl)cyclohexane;(1R,2R,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane

1-chloro-3-fluoro-2-propan-2-ylbenzene;cumene;1-cyclopropyl-3-fluoro-2-propan-2-ylbenzene;1-cyclopropyl-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,1-dimethyl-4-propan-2-ylcyclohexane;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-3-methyl-2-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);1-methyl-6-propan-2-ylbicyclo[3.1.0]hexane;bis(2-methyl-6-propan-2-ylpyridine);3-propan-2-ylbicyclo[4.1.0]heptane;6-propan-2-ylbicyclo[3.1.0]hexane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;(2-propan-2-ylcyclopropyl)benzene;4-(2-propan-2-ylcyclopropyl)pyridine;6-propan-2-ylspiro[2.4]heptane;5-propan-2-ylspiro[2.3]hexane;6-propan-2-ylspiro[2.5]octane;8-propan-2-ylspiro[2.5]octane;1-propan-2-yl-2-(trifluoromethyl)cyclohexane;(1R,2R,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane (PubChem CID 159864887) has the molecular formula C305H473Cl3F11N3O and a molecular weight of 4513.50 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-propan-2-ylbenzene;cumene;1-cyclopropyl-3-fluoro-2-propan-2-ylbenzene;1-cyclopropyl-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,1-dimethyl-4-propan-2-ylcyclohexane;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-3-methyl-2-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);1-methyl-6-propan-2-ylbicyclo[3.1.0]hexane;bis(2-methyl-6-propan-2-ylpyridine);3-propan-2-ylbicyclo[4.1.0]heptane;6-propan-2-ylbicyclo[3.1.0]hexane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;(2-propan-2-ylcyclopropyl)benzene;4-(2-propan-2-ylcyclopropyl)pyridine;6-propan-2-ylspiro[2.4]heptane;5-propan-2-ylspiro[2.3]hexane;6-propan-2-ylspiro[2.5]octane;8-propan-2-ylspiro[2.5]octane;1-propan-2-yl-2-(trifluoromethyl)cyclohexane;(1R,2R,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-propan-2-ylbenzene;cumene;1-cyclopropyl-3-fluoro-2-propan-2-ylbenzene;1-cyclopropyl-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,1-dimethyl-4-propan-2-ylcyclohexane;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-3-methyl-2-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);1-methyl-6-propan-2-ylbicyclo[3.1.0]hexane;bis(2-methyl-6-propan-2-ylpyridine);3-propan-2-ylbicyclo[4.1.0]heptane;6-propan-2-ylbicyclo[3.1.0]hexane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;(2-propan-2-ylcyclopropyl)benzene;4-(2-propan-2-ylcyclopropyl)pyridine;6-propan-2-ylspiro[2.4]heptane;5-propan-2-ylspiro[2.3]hexane;6-propan-2-ylspiro[2.5]octane;8-propan-2-ylspiro[2.5]octane;1-propan-2-yl-2-(trifluoromethyl)cyclohexane;(1R,2R,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
PubChem CID159864887
Molecular FormulaC305H473Cl3F11N3O
Molecular Weight4513.50 g/mol
Exact Mass4508.59
IUPAC Name1-chloro-3-fluoro-2-propan-2-ylbenzene;cumene;1-cyclopropyl-3-fluoro-2-propan-2-ylbenzene;1-cyclopropyl-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,1-dimethyl-4-propan-2-ylcyclohexane;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-3-methyl-2-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);1-methyl-6-propan-2-ylbicyclo[3.1.0]hexane;bis(2-methyl-6-propan-2-ylpyridine);3-propan-2-ylbicyclo[4.1.0]heptane;6-propan-2-ylbicyclo[3.1.0]hexane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;(2-propan-2-ylcyclopropyl)benzene;4-(2-propan-2-ylcyclopropyl)pyridine;6-propan-2-ylspiro[2.4]heptane;5-propan-2-ylspiro[2.3]hexane;6-propan-2-ylspiro[2.5]octane;8-propan-2-ylspiro[2.5]octane;1-propan-2-yl-2-(trifluoromethyl)cyclohexane;(1R,2R,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
SMILESCC(C)C1C2CCCC21.CC(C)C1C2CCCC21C.CC(C)C1CC1.CC(C)C1CC1c1ccccc1.CC(C)C1CC1c1ccncc1.CC(C)C1CC2(CC2)C1.CC(C)C1CCC(C)(C)CC1.CC(C)C1CCC1.CC(C)C1CCC2(CC1)CC2.CC(C)C1CCC2(CC2)C1.CC(C)C1CCC2CC2C1.CC(C)C1CCCC1.CC(C)C1CCCCC1.CC(C)C1CCCCC12CC2.CC(C)C1CCCCC1C(F)(F)F.CC(C)C1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C.CC(C)c1c(Cl)cccc1Cl.CC(C)c1c(F)cccc1C1CC1.CC(C)c1c(F)cccc1Cl.CC(C)c1c(F)cccc1F.CC(C)c1ccccc1.CC(C)c1ccccc1C(F)F.CC(C)c1ccccc1C1CC1.CC(C)c1ccccc1F.COc1cccc(C)c1C(C)C.Cc1cccc(C(C)C)n1.Cc1cccc(C(C)C)n1.Cc1cccc(F)c1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C
InChIInChI=1S/C13H24.C12H15F.2C12H16.C11H15N.C11H16O.2C11H20.C11H22.C10H17F3.C10H12F2.C10H13F.3C10H18.3C10H14.C9H10Cl2.C9H10ClF.C9H10F2.C9H11F.2C9H13N.2C9H16.C9H18.C9H12.C8H16.C7H14.C6H12/c1-8(2)11-6-10-7-12(9(11)3)13(10,4)5;1-8(2)12-10(9-6-7-9)4-3-5-11(12)13;1-9(2)11-5-3-4-6-12(11)10-7-8-10;1-9(2)11-8-12(11)10-6-4-3-5-7-10;1-8(2)10-7-11(10)9-3-5-12-6-4-9;1-8(2)11-9(3)6-5-7-10(11)12-4;1-9(2)10-3-5-11(6-4-10)7-8-11;1-9(2)10-5-3-4-6-11(10)7-8-11;1-9(2)10-5-7-11(3,4)8-6-10;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11)12;1-7(2)10-8(3)5-4-6-9(10)11;1-7(2)9-8-5-4-6-10(8,9)3;1-7(2)8-3-4-9-6-10(9)5-8;1-8(2)9-3-4-10(7-9)5-6-10;3*1-8(2)10-7-5-4-6-9(10)3;3*1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-5-3-4-6-9(8)10;2*1-7(2)9-6-4-5-8(3)10-9;1-7(2)8-5-9(6-8)3-4-9;1-6(2)9-7-4-3-5-8(7)9;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-7;1-5(2)6-3-4-6/h8-12H,6-7H2,1-5H3;3-5,8-9H,6-7H2,1-2H3;3-6,9-10H,7-8H2,1-2H3;3-7,9,11-12H,8H2,1-2H3;3-6,8,10-11H,7H2,1-2H3;5-8H,1-4H3;2*9-10H,3-8H2,1-2H3;9-10H,5-8H2,1-4H3;7-9H,3-6H2,1-2H3;3-7,10H,1-2H3;4-7H,1-3H3;7-9H,4-6H2,1-3H3;7-10H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;3*4-8H,1-3H3;3*3-6H,1-2H3;3-7H,1-2H3;2*4-7H,1-3H3;7-8H,3-6H2,1-2H3;6-9H,3-5H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3/t9-,10-,11?,12-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1............................../s1
InChIKeyNRPMCBLYRCLOTL-IXGUCJNCSA-N
XLogP99.39
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms323
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004513.50
LogP ≤ 599.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-chloro-3-fluoro-2-propan-2-ylbenzene;cumene;1-cyclopropyl-3-fluoro-2-propan-2-ylbenzene;1-cyclopropyl-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,1-dimethyl-4-propan-2-ylcyclohexane;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-3-methyl-2-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);1-methyl-6-propan-2-ylbicyclo[3.1.0]hexane;bis(2-methyl-6-propan-2-ylpyridine);3-propan-2-ylbicyclo[4.1.0]heptane;6-propan-2-ylbicyclo[3.1.0]hexane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;(2-propan-2-ylcyclopropyl)benzene;4-(2-propan-2-ylcyclopropyl)pyridine;6-propan-2-ylspiro[2.4]heptane;5-propan-2-ylspiro[2.3]hexane;6-propan-2-ylspiro[2.5]octane;8-propan-2-ylspiro[2.5]octane;1-propan-2-yl-2-(trifluoromethyl)cyclohexane;(1R,2R,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-propan-2-ylbenzene;cumene;1-cyclopropyl-3-fluoro-2-propan-2-ylbenzene;1-cyclopropyl-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,1-dimethyl-4-propan-2-ylcyclohexane;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-3-methyl-2-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);1-methyl-6-propan-2-ylbicyclo[3.1.0]hexane;bis(2-methyl-6-propan-2-ylpyridine);3-propan-2-ylbicyclo[4.1.0]heptane;6-propan-2-ylbicyclo[3.1.0]hexane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;(2-propan-2-ylcyclopropyl)benzene;4-(2-propan-2-ylcyclopropyl)pyridine;6-propan-2-ylspiro[2.4]heptane;5-propan-2-ylspiro[2.3]hexane;6-propan-2-ylspiro[2.5]octane;8-propan-2-ylspiro[2.5]octane;1-propan-2-yl-2-(trifluoromethyl)cyclohexane;(1R,2R,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane?
The IUPAC name of 1-chloro-3-fluoro-2-propan-2-ylbenzene;cumene;1-cyclopropyl-3-fluoro-2-propan-2-ylbenzene;1-cyclopropyl-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,1-dimethyl-4-propan-2-ylcyclohexane;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-3-methyl-2-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);1-methyl-6-propan-2-ylbicyclo[3.1.0]hexane;bis(2-methyl-6-propan-2-ylpyridine);3-propan-2-ylbicyclo[4.1.0]heptane;6-propan-2-ylbicyclo[3.1.0]hexane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;(2-propan-2-ylcyclopropyl)benzene;4-(2-propan-2-ylcyclopropyl)pyridine;6-propan-2-ylspiro[2.4]heptane;5-propan-2-ylspiro[2.3]hexane;6-propan-2-ylspiro[2.5]octane;8-propan-2-ylspiro[2.5]octane;1-propan-2-yl-2-(trifluoromethyl)cyclohexane;(1R,2R,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane (CID 159864887) is 1-chloro-3-fluoro-2-propan-2-ylbenzene;cumene;1-cyclopropyl-3-fluoro-2-propan-2-ylbenzene;1-cyclopropyl-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,1-dimethyl-4-propan-2-ylcyclohexane;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-3-methyl-2-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);1-methyl-6-propan-2-ylbicyclo[3.1.0]hexane;bis(2-methyl-6-propan-2-ylpyridine);3-propan-2-ylbicyclo[4.1.0]heptane;6-propan-2-ylbicyclo[3.1.0]hexane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;(2-propan-2-ylcyclopropyl)benzene;4-(2-propan-2-ylcyclopropyl)pyridine;6-propan-2-ylspiro[2.4]heptane;5-propan-2-ylspiro[2.3]hexane;6-propan-2-ylspiro[2.5]octane;8-propan-2-ylspiro[2.5]octane;1-propan-2-yl-2-(trifluoromethyl)cyclohexane;(1R,2R,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane.
What is the SMILES notation for 1-chloro-3-fluoro-2-propan-2-ylbenzene;cumene;1-cyclopropyl-3-fluoro-2-propan-2-ylbenzene;1-cyclopropyl-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,1-dimethyl-4-propan-2-ylcyclohexane;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-3-methyl-2-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);1-methyl-6-propan-2-ylbicyclo[3.1.0]hexane;bis(2-methyl-6-propan-2-ylpyridine);3-propan-2-ylbicyclo[4.1.0]heptane;6-propan-2-ylbicyclo[3.1.0]hexane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;(2-propan-2-ylcyclopropyl)benzene;4-(2-propan-2-ylcyclopropyl)pyridine;6-propan-2-ylspiro[2.4]heptane;5-propan-2-ylspiro[2.3]hexane;6-propan-2-ylspiro[2.5]octane;8-propan-2-ylspiro[2.5]octane;1-propan-2-yl-2-(trifluoromethyl)cyclohexane;(1R,2R,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane?
The canonical SMILES for 1-chloro-3-fluoro-2-propan-2-ylbenzene;cumene;1-cyclopropyl-3-fluoro-2-propan-2-ylbenzene;1-cyclopropyl-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,1-dimethyl-4-propan-2-ylcyclohexane;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-3-methyl-2-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);1-methyl-6-propan-2-ylbicyclo[3.1.0]hexane;bis(2-methyl-6-propan-2-ylpyridine);3-propan-2-ylbicyclo[4.1.0]heptane;6-propan-2-ylbicyclo[3.1.0]hexane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;(2-propan-2-ylcyclopropyl)benzene;4-(2-propan-2-ylcyclopropyl)pyridine;6-propan-2-ylspiro[2.4]heptane;5-propan-2-ylspiro[2.3]hexane;6-propan-2-ylspiro[2.5]octane;8-propan-2-ylspiro[2.5]octane;1-propan-2-yl-2-(trifluoromethyl)cyclohexane;(1R,2R,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane is CC(C)C1C2CCCC21.CC(C)C1C2CCCC21C.CC(C)C1CC1.CC(C)C1CC1c1ccccc1.CC(C)C1CC1c1ccncc1.CC(C)C1CC2(CC2)C1.CC(C)C1CCC(C)(C)CC1.CC(C)C1CCC1.CC(C)C1CCC2(CC1)CC2.CC(C)C1CCC2(CC2)C1.CC(C)C1CCC2CC2C1.CC(C)C1CCCC1.CC(C)C1CCCCC1.CC(C)C1CCCCC12CC2.CC(C)C1CCCCC1C(F)(F)F.CC(C)C1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C.CC(C)c1c(Cl)cccc1Cl.CC(C)c1c(F)cccc1C1CC1.CC(C)c1c(F)cccc1Cl.CC(C)c1c(F)cccc1F.CC(C)c1ccccc1.CC(C)c1ccccc1C(F)F.CC(C)c1ccccc1C1CC1.CC(C)c1ccccc1F.COc1cccc(C)c1C(C)C.Cc1cccc(C(C)C)n1.Cc1cccc(C(C)C)n1.Cc1cccc(F)c1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.
What is the InChIKey of 1-chloro-3-fluoro-2-propan-2-ylbenzene;cumene;1-cyclopropyl-3-fluoro-2-propan-2-ylbenzene;1-cyclopropyl-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,1-dimethyl-4-propan-2-ylcyclohexane;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-3-methyl-2-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);1-methyl-6-propan-2-ylbicyclo[3.1.0]hexane;bis(2-methyl-6-propan-2-ylpyridine);3-propan-2-ylbicyclo[4.1.0]heptane;6-propan-2-ylbicyclo[3.1.0]hexane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;(2-propan-2-ylcyclopropyl)benzene;4-(2-propan-2-ylcyclopropyl)pyridine;6-propan-2-ylspiro[2.4]heptane;5-propan-2-ylspiro[2.3]hexane;6-propan-2-ylspiro[2.5]octane;8-propan-2-ylspiro[2.5]octane;1-propan-2-yl-2-(trifluoromethyl)cyclohexane;(1R,2R,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane?
The InChIKey is NRPMCBLYRCLOTL-IXGUCJNCSA-N. The full InChI is InChI=1S/C13H24.C12H15F.2C12H16.C11H15N.C11H16O.2C11H20.C11H22.C10H17F3.C10H12F2.C10H13F.3C10H18.3C10H14.C9H10Cl2.C9H10ClF.C9H10F2.C9H11F.2C9H13N.2C9H16.C9H18.C9H12.C8H16.C7H14.C6H12/c1-8(2)11-6-10-7-12(9(11)3)13(10,4)5;1-8(2)12-10(9-6-7-9)4-3-5-11(12)13;1-9(2)11-5-3-4-6-12(11)10-7-8-10;1-9(2)11-8-12(11)10-6-4-3-5-7-10;1-8(2)10-7-11(10)9-3-5-12-6-4-9;1-8(2)11-9(3)6-5-7-10(11)12-4;1-9(2)10-3-5-11(6-4-10)7-8-11;1-9(2)10-5-3-4-6-11(10)7-8-11;1-9(2)10-5-7-11(3,4)8-6-10;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11)12;1-7(2)10-8(3)5-4-6-9(10)11;1-7(2)9-8-5-4-6-10(8,9)3;1-7(2)8-3-4-9-6-10(9)5-8;1-8(2)9-3-4-10(7-9)5-6-10;3*1-8(2)10-7-5-4-6-9(10)3;3*1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-5-3-4-6-9(8)10;2*1-7(2)9-6-4-5-8(3)10-9;1-7(2)8-5-9(6-8)3-4-9;1-6(2)9-7-4-3-5-8(7)9;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-7;1-5(2)6-3-4-6/h8-12H,6-7H2,1-5H3;3-5,8-9H,6-7H2,1-2H3;3-6,9-10H,7-8H2,1-2H3;3-7,9,11-12H,8H2,1-2H3;3-6,8,10-11H,7H2,1-2H3;5-8H,1-4H3;2*9-10H,3-8H2,1-2H3;9-10H,5-8H2,1-4H3;7-9H,3-6H2,1-2H3;3-7,10H,1-2H3;4-7H,1-3H3;7-9H,4-6H2,1-3H3;7-10H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;3*4-8H,1-3H3;3*3-6H,1-2H3;3-7H,1-2H3;2*4-7H,1-3H3;7-8H,3-6H2,1-2H3;6-9H,3-5H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3/t9-,10-,11?,12-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1............................../s1.
What are the key properties of 1-chloro-3-fluoro-2-propan-2-ylbenzene;cumene;1-cyclopropyl-3-fluoro-2-propan-2-ylbenzene;1-cyclopropyl-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,1-dimethyl-4-propan-2-ylcyclohexane;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-3-methyl-2-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);1-methyl-6-propan-2-ylbicyclo[3.1.0]hexane;bis(2-methyl-6-propan-2-ylpyridine);3-propan-2-ylbicyclo[4.1.0]heptane;6-propan-2-ylbicyclo[3.1.0]hexane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;(2-propan-2-ylcyclopropyl)benzene;4-(2-propan-2-ylcyclopropyl)pyridine;6-propan-2-ylspiro[2.4]heptane;5-propan-2-ylspiro[2.3]hexane;6-propan-2-ylspiro[2.5]octane;8-propan-2-ylspiro[2.5]octane;1-propan-2-yl-2-(trifluoromethyl)cyclohexane;(1R,2R,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane?
1-chloro-3-fluoro-2-propan-2-ylbenzene;cumene;1-cyclopropyl-3-fluoro-2-propan-2-ylbenzene;1-cyclopropyl-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,1-dimethyl-4-propan-2-ylcyclohexane;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-3-methyl-2-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);1-methyl-6-propan-2-ylbicyclo[3.1.0]hexane;bis(2-methyl-6-propan-2-ylpyridine);3-propan-2-ylbicyclo[4.1.0]heptane;6-propan-2-ylbicyclo[3.1.0]hexane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;(2-propan-2-ylcyclopropyl)benzene;4-(2-propan-2-ylcyclopropyl)pyridine;6-propan-2-ylspiro[2.4]heptane;5-propan-2-ylspiro[2.3]hexane;6-propan-2-ylspiro[2.5]octane;8-propan-2-ylspiro[2.5]octane;1-propan-2-yl-2-(trifluoromethyl)cyclohexane;(1R,2R,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane has a molecular weight of 4513.50 g/mol, XLogP of 99.39, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-propan-2-ylbenzene;cumene;1-cyclopropyl-3-fluoro-2-propan-2-ylbenzene;1-cyclopropyl-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1,1-dimethyl-4-propan-2-ylcyclohexane;1-fluoro-3-methyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-3-methyl-2-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);1-methyl-6-propan-2-ylbicyclo[3.1.0]hexane;bis(2-methyl-6-propan-2-ylpyridine);3-propan-2-ylbicyclo[4.1.0]heptane;6-propan-2-ylbicyclo[3.1.0]hexane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;(2-propan-2-ylcyclopropyl)benzene;4-(2-propan-2-ylcyclopropyl)pyridine;6-propan-2-ylspiro[2.4]heptane;5-propan-2-ylspiro[2.3]hexane;6-propan-2-ylspiro[2.5]octane;8-propan-2-ylspiro[2.5]octane;1-propan-2-yl-2-(trifluoromethyl)cyclohexane;(1R,2R,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane is sourced from PubChem (CID 159864887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).