3-tert-butyl-5-propan-2-ylbenzoic acid;1-chloro-4,5-difluoro-2-propan-2-ylbenzene;4,5-dichloro-N-methyl-2-propan-2-ylbenzamide;4,5-dichloro-2-propan-2-ylbenzoic acid;3,6-difluoro-2-propan-2-ylbenzoic acid;2-ethoxy-1-propan-2-ylnaphthalene;methyl 4,5-dichloro-2-propan-2-ylbenzoate;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;1-propan-2-ylnaphthalene;2,3,4,5-tetrafluoro-6-propan-2-ylbenzoic acid;2,3,4,6-tetrafluoro-5-propan-2-ylbenzoic acid;2,3,5,6-tetrafluoro-4-propan-2-ylbenzoic acid;1,2,4-trifluoro-5-propan-2-ylbenzene

C143H149Cl7F25NO16 — CID 158401086

IUPAC3-tert-butyl-5-propan-2-ylbenzoic acid;1-chloro-4,5-difluoro-2-propan-2-ylbenzene;4,5-dichloro-N-methyl-2-propan-2-ylbenzamide;4,5-dichloro-2-propan-2-ylbenzoic acid;3,6-difluoro-2-propan-2-ylbenzoic acid;2-ethoxy-1-propan-2-ylnaphthalene;methyl 4,5-dichloro-2-propan-2-ylbenzoate;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;1-propan-2-ylnaphthalene;2,3,4,5-tetrafluoro-6-propan-2-ylbenzoic acid;2,3,4,6-tetrafluoro-5-propan-2-ylbenzoic acid;2,3,5,6-tetrafluoro-4-propan-2-ylbenzoic acid;1,2,4-trifluoro-5-propan-2-ylbenzene
SMILESCC(C)c1c(F)c(F)c(C(=O)O)c(F)c1F.CC(C)c1c(F)c(F)c(F)c(C(=O)O)c1F.CC(C)c1c(F)c(F)c(F)c(F)c1C(=O)O.CC(C)c1c(F)ccc(F)c1C(=O)O.CC(C)c1cc(C(=O)O)cc(C(C)(C)C)c1.CC(C)c1cc(Cl)c(Cl)cc1C(=O)O.CC(C)c1cc(F)c(F)cc1Cl.CC(C)c1cc(F)c(F)cc1F.CC(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.CC(C)c1cccc2ccccc12.CCOc1ccc2ccccc2c1C(C)C.CNC(=O)c1cc(Cl)c(Cl)cc1C(C)C.COC(=O)c1cc(Cl)c(Cl)cc1C(C)C
InChIInChI=1S/C15H18O.C14H20O2.C13H14.C11H13Cl2NO.C11H12Cl2O2.C11H10F6.C10H10Cl2O2.3C10H8F4O2.C10H10F2O2.C9H9ClF2.C9H9F3/c1-4-16-14-10-9-12-7-5-6-8-13(12)15(14)11(2)3;1-9(2)10-6-11(13(15)16)8-12(7-10)14(3,4)5;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-6(2)7-4-9(12)10(13)5-8(7)11(15)14-3;1-6(2)7-4-9(12)10(13)5-8(7)11(14)15-3;1-6(2)8-4-3-7(10(12,13)14)5-9(8)11(15,16)17;1-5(2)6-3-8(11)9(12)4-7(6)10(13)14;1-3(2)4-6(11)8(13)5(10(15)16)9(14)7(4)12;1-3(2)4-6(11)5(10(15)16)8(13)9(14)7(4)12;1-3(2)4-5(10(15)16)7(12)9(14)8(13)6(4)11;1-5(2)8-6(11)3-4-7(12)9(8)10(13)14;2*1-5(2)6-3-8(11)9(12)4-7(6)10/h5-11H,4H2,1-3H3;6-9H,1-5H3,(H,15,16);3-10H,1-2H3;4-6H,1-3H3,(H,14,15);4-6H,1-3H3;3-6H,1-2H3;3-5H,1-2H3,(H,13,14);3*3H,1-2H3,(H,15,16);3-5H,1-2H3,(H,13,14);2*3-5H,1-2H3
InChIKeyGYCMGZPBRXGRQY-UHFFFAOYSA-N
MW2860.88 g/mol
LogP47.12
Rot. Bonds23

About 3-tert-butyl-5-propan-2-ylbenzoic acid;1-chloro-4,5-difluoro-2-propan-2-ylbenzene;4,5-dichloro-N-methyl-2-propan-2-ylbenzamide;4,5-dichloro-2-propan-2-ylbenzoic acid;3,6-difluoro-2-propan-2-ylbenzoic acid;2-ethoxy-1-propan-2-ylnaphthalene;methyl 4,5-dichloro-2-propan-2-ylbenzoate;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;1-propan-2-ylnaphthalene;2,3,4,5-tetrafluoro-6-propan-2-ylbenzoic acid;2,3,4,6-tetrafluoro-5-propan-2-ylbenzoic acid;2,3,5,6-tetrafluoro-4-propan-2-ylbenzoic acid;1,2,4-trifluoro-5-propan-2-ylbenzene

3-tert-butyl-5-propan-2-ylbenzoic acid;1-chloro-4,5-difluoro-2-propan-2-ylbenzene;4,5-dichloro-N-methyl-2-propan-2-ylbenzamide;4,5-dichloro-2-propan-2-ylbenzoic acid;3,6-difluoro-2-propan-2-ylbenzoic acid;2-ethoxy-1-propan-2-ylnaphthalene;methyl 4,5-dichloro-2-propan-2-ylbenzoate;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;1-propan-2-ylnaphthalene;2,3,4,5-tetrafluoro-6-propan-2-ylbenzoic acid;2,3,4,6-tetrafluoro-5-propan-2-ylbenzoic acid;2,3,5,6-tetrafluoro-4-propan-2-ylbenzoic acid;1,2,4-trifluoro-5-propan-2-ylbenzene (PubChem CID 158401086) has the molecular formula C143H149Cl7F25NO16 and a molecular weight of 2860.88 g/mol. Its IUPAC name is 3-tert-butyl-5-propan-2-ylbenzoic acid;1-chloro-4,5-difluoro-2-propan-2-ylbenzene;4,5-dichloro-N-methyl-2-propan-2-ylbenzamide;4,5-dichloro-2-propan-2-ylbenzoic acid;3,6-difluoro-2-propan-2-ylbenzoic acid;2-ethoxy-1-propan-2-ylnaphthalene;methyl 4,5-dichloro-2-propan-2-ylbenzoate;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;1-propan-2-ylnaphthalene;2,3,4,5-tetrafluoro-6-propan-2-ylbenzoic acid;2,3,4,6-tetrafluoro-5-propan-2-ylbenzoic acid;2,3,5,6-tetrafluoro-4-propan-2-ylbenzoic acid;1,2,4-trifluoro-5-propan-2-ylbenzene.

Molecular Properties

Compound Name3-tert-butyl-5-propan-2-ylbenzoic acid;1-chloro-4,5-difluoro-2-propan-2-ylbenzene;4,5-dichloro-N-methyl-2-propan-2-ylbenzamide;4,5-dichloro-2-propan-2-ylbenzoic acid;3,6-difluoro-2-propan-2-ylbenzoic acid;2-ethoxy-1-propan-2-ylnaphthalene;methyl 4,5-dichloro-2-propan-2-ylbenzoate;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;1-propan-2-ylnaphthalene;2,3,4,5-tetrafluoro-6-propan-2-ylbenzoic acid;2,3,4,6-tetrafluoro-5-propan-2-ylbenzoic acid;2,3,5,6-tetrafluoro-4-propan-2-ylbenzoic acid;1,2,4-trifluoro-5-propan-2-ylbenzene
PubChem CID158401086
Molecular FormulaC143H149Cl7F25NO16
Molecular Weight2860.88 g/mol
Exact Mass2855.83
IUPAC Name3-tert-butyl-5-propan-2-ylbenzoic acid;1-chloro-4,5-difluoro-2-propan-2-ylbenzene;4,5-dichloro-N-methyl-2-propan-2-ylbenzamide;4,5-dichloro-2-propan-2-ylbenzoic acid;3,6-difluoro-2-propan-2-ylbenzoic acid;2-ethoxy-1-propan-2-ylnaphthalene;methyl 4,5-dichloro-2-propan-2-ylbenzoate;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;1-propan-2-ylnaphthalene;2,3,4,5-tetrafluoro-6-propan-2-ylbenzoic acid;2,3,4,6-tetrafluoro-5-propan-2-ylbenzoic acid;2,3,5,6-tetrafluoro-4-propan-2-ylbenzoic acid;1,2,4-trifluoro-5-propan-2-ylbenzene
SMILESCC(C)c1c(F)c(F)c(C(=O)O)c(F)c1F.CC(C)c1c(F)c(F)c(F)c(C(=O)O)c1F.CC(C)c1c(F)c(F)c(F)c(F)c1C(=O)O.CC(C)c1c(F)ccc(F)c1C(=O)O.CC(C)c1cc(C(=O)O)cc(C(C)(C)C)c1.CC(C)c1cc(Cl)c(Cl)cc1C(=O)O.CC(C)c1cc(F)c(F)cc1Cl.CC(C)c1cc(F)c(F)cc1F.CC(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.CC(C)c1cccc2ccccc12.CCOc1ccc2ccccc2c1C(C)C.CNC(=O)c1cc(Cl)c(Cl)cc1C(C)C.COC(=O)c1cc(Cl)c(Cl)cc1C(C)C
InChIInChI=1S/C15H18O.C14H20O2.C13H14.C11H13Cl2NO.C11H12Cl2O2.C11H10F6.C10H10Cl2O2.3C10H8F4O2.C10H10F2O2.C9H9ClF2.C9H9F3/c1-4-16-14-10-9-12-7-5-6-8-13(12)15(14)11(2)3;1-9(2)10-6-11(13(15)16)8-12(7-10)14(3,4)5;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-6(2)7-4-9(12)10(13)5-8(7)11(15)14-3;1-6(2)7-4-9(12)10(13)5-8(7)11(14)15-3;1-6(2)8-4-3-7(10(12,13)14)5-9(8)11(15,16)17;1-5(2)6-3-8(11)9(12)4-7(6)10(13)14;1-3(2)4-6(11)8(13)5(10(15)16)9(14)7(4)12;1-3(2)4-6(11)5(10(15)16)8(13)9(14)7(4)12;1-3(2)4-5(10(15)16)7(12)9(14)8(13)6(4)11;1-5(2)8-6(11)3-4-7(12)9(8)10(13)14;2*1-5(2)6-3-8(11)9(12)4-7(6)10/h5-11H,4H2,1-3H3;6-9H,1-5H3,(H,15,16);3-10H,1-2H3;4-6H,1-3H3,(H,14,15);4-6H,1-3H3;3-6H,1-2H3;3-5H,1-2H3,(H,13,14);3*3H,1-2H3,(H,15,16);3-5H,1-2H3,(H,13,14);2*3-5H,1-2H3
InChIKeyGYCMGZPBRXGRQY-UHFFFAOYSA-N
XLogP47.12
TPSA288.43 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002860.88
LogP ≤ 547.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-tert-butyl-5-propan-2-ylbenzoic acid;1-chloro-4,5-difluoro-2-propan-2-ylbenzene;4,5-dichloro-N-methyl-2-propan-2-ylbenzamide;4,5-dichloro-2-propan-2-ylbenzoic acid;3,6-difluoro-2-propan-2-ylbenzoic acid;2-ethoxy-1-propan-2-ylnaphthalene;methyl 4,5-dichloro-2-propan-2-ylbenzoate;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;1-propan-2-ylnaphthalene;2,3,4,5-tetrafluoro-6-propan-2-ylbenzoic acid;2,3,4,6-tetrafluoro-5-propan-2-ylbenzoic acid;2,3,5,6-tetrafluoro-4-propan-2-ylbenzoic acid;1,2,4-trifluoro-5-propan-2-ylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-propan-2-ylbenzoic acid;1-chloro-4,5-difluoro-2-propan-2-ylbenzene;4,5-dichloro-N-methyl-2-propan-2-ylbenzamide;4,5-dichloro-2-propan-2-ylbenzoic acid;3,6-difluoro-2-propan-2-ylbenzoic acid;2-ethoxy-1-propan-2-ylnaphthalene;methyl 4,5-dichloro-2-propan-2-ylbenzoate;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;1-propan-2-ylnaphthalene;2,3,4,5-tetrafluoro-6-propan-2-ylbenzoic acid;2,3,4,6-tetrafluoro-5-propan-2-ylbenzoic acid;2,3,5,6-tetrafluoro-4-propan-2-ylbenzoic acid;1,2,4-trifluoro-5-propan-2-ylbenzene?
The IUPAC name of 3-tert-butyl-5-propan-2-ylbenzoic acid;1-chloro-4,5-difluoro-2-propan-2-ylbenzene;4,5-dichloro-N-methyl-2-propan-2-ylbenzamide;4,5-dichloro-2-propan-2-ylbenzoic acid;3,6-difluoro-2-propan-2-ylbenzoic acid;2-ethoxy-1-propan-2-ylnaphthalene;methyl 4,5-dichloro-2-propan-2-ylbenzoate;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;1-propan-2-ylnaphthalene;2,3,4,5-tetrafluoro-6-propan-2-ylbenzoic acid;2,3,4,6-tetrafluoro-5-propan-2-ylbenzoic acid;2,3,5,6-tetrafluoro-4-propan-2-ylbenzoic acid;1,2,4-trifluoro-5-propan-2-ylbenzene (CID 158401086) is 3-tert-butyl-5-propan-2-ylbenzoic acid;1-chloro-4,5-difluoro-2-propan-2-ylbenzene;4,5-dichloro-N-methyl-2-propan-2-ylbenzamide;4,5-dichloro-2-propan-2-ylbenzoic acid;3,6-difluoro-2-propan-2-ylbenzoic acid;2-ethoxy-1-propan-2-ylnaphthalene;methyl 4,5-dichloro-2-propan-2-ylbenzoate;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;1-propan-2-ylnaphthalene;2,3,4,5-tetrafluoro-6-propan-2-ylbenzoic acid;2,3,4,6-tetrafluoro-5-propan-2-ylbenzoic acid;2,3,5,6-tetrafluoro-4-propan-2-ylbenzoic acid;1,2,4-trifluoro-5-propan-2-ylbenzene.
What is the SMILES notation for 3-tert-butyl-5-propan-2-ylbenzoic acid;1-chloro-4,5-difluoro-2-propan-2-ylbenzene;4,5-dichloro-N-methyl-2-propan-2-ylbenzamide;4,5-dichloro-2-propan-2-ylbenzoic acid;3,6-difluoro-2-propan-2-ylbenzoic acid;2-ethoxy-1-propan-2-ylnaphthalene;methyl 4,5-dichloro-2-propan-2-ylbenzoate;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;1-propan-2-ylnaphthalene;2,3,4,5-tetrafluoro-6-propan-2-ylbenzoic acid;2,3,4,6-tetrafluoro-5-propan-2-ylbenzoic acid;2,3,5,6-tetrafluoro-4-propan-2-ylbenzoic acid;1,2,4-trifluoro-5-propan-2-ylbenzene?
The canonical SMILES for 3-tert-butyl-5-propan-2-ylbenzoic acid;1-chloro-4,5-difluoro-2-propan-2-ylbenzene;4,5-dichloro-N-methyl-2-propan-2-ylbenzamide;4,5-dichloro-2-propan-2-ylbenzoic acid;3,6-difluoro-2-propan-2-ylbenzoic acid;2-ethoxy-1-propan-2-ylnaphthalene;methyl 4,5-dichloro-2-propan-2-ylbenzoate;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;1-propan-2-ylnaphthalene;2,3,4,5-tetrafluoro-6-propan-2-ylbenzoic acid;2,3,4,6-tetrafluoro-5-propan-2-ylbenzoic acid;2,3,5,6-tetrafluoro-4-propan-2-ylbenzoic acid;1,2,4-trifluoro-5-propan-2-ylbenzene is CC(C)c1c(F)c(F)c(C(=O)O)c(F)c1F.CC(C)c1c(F)c(F)c(F)c(C(=O)O)c1F.CC(C)c1c(F)c(F)c(F)c(F)c1C(=O)O.CC(C)c1c(F)ccc(F)c1C(=O)O.CC(C)c1cc(C(=O)O)cc(C(C)(C)C)c1.CC(C)c1cc(Cl)c(Cl)cc1C(=O)O.CC(C)c1cc(F)c(F)cc1Cl.CC(C)c1cc(F)c(F)cc1F.CC(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.CC(C)c1cccc2ccccc12.CCOc1ccc2ccccc2c1C(C)C.CNC(=O)c1cc(Cl)c(Cl)cc1C(C)C.COC(=O)c1cc(Cl)c(Cl)cc1C(C)C.
What is the InChIKey of 3-tert-butyl-5-propan-2-ylbenzoic acid;1-chloro-4,5-difluoro-2-propan-2-ylbenzene;4,5-dichloro-N-methyl-2-propan-2-ylbenzamide;4,5-dichloro-2-propan-2-ylbenzoic acid;3,6-difluoro-2-propan-2-ylbenzoic acid;2-ethoxy-1-propan-2-ylnaphthalene;methyl 4,5-dichloro-2-propan-2-ylbenzoate;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;1-propan-2-ylnaphthalene;2,3,4,5-tetrafluoro-6-propan-2-ylbenzoic acid;2,3,4,6-tetrafluoro-5-propan-2-ylbenzoic acid;2,3,5,6-tetrafluoro-4-propan-2-ylbenzoic acid;1,2,4-trifluoro-5-propan-2-ylbenzene?
The InChIKey is GYCMGZPBRXGRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O.C14H20O2.C13H14.C11H13Cl2NO.C11H12Cl2O2.C11H10F6.C10H10Cl2O2.3C10H8F4O2.C10H10F2O2.C9H9ClF2.C9H9F3/c1-4-16-14-10-9-12-7-5-6-8-13(12)15(14)11(2)3;1-9(2)10-6-11(13(15)16)8-12(7-10)14(3,4)5;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-6(2)7-4-9(12)10(13)5-8(7)11(15)14-3;1-6(2)7-4-9(12)10(13)5-8(7)11(14)15-3;1-6(2)8-4-3-7(10(12,13)14)5-9(8)11(15,16)17;1-5(2)6-3-8(11)9(12)4-7(6)10(13)14;1-3(2)4-6(11)8(13)5(10(15)16)9(14)7(4)12;1-3(2)4-6(11)5(10(15)16)8(13)9(14)7(4)12;1-3(2)4-5(10(15)16)7(12)9(14)8(13)6(4)11;1-5(2)8-6(11)3-4-7(12)9(8)10(13)14;2*1-5(2)6-3-8(11)9(12)4-7(6)10/h5-11H,4H2,1-3H3;6-9H,1-5H3,(H,15,16);3-10H,1-2H3;4-6H,1-3H3,(H,14,15);4-6H,1-3H3;3-6H,1-2H3;3-5H,1-2H3,(H,13,14);3*3H,1-2H3,(H,15,16);3-5H,1-2H3,(H,13,14);2*3-5H,1-2H3.
What are the key properties of 3-tert-butyl-5-propan-2-ylbenzoic acid;1-chloro-4,5-difluoro-2-propan-2-ylbenzene;4,5-dichloro-N-methyl-2-propan-2-ylbenzamide;4,5-dichloro-2-propan-2-ylbenzoic acid;3,6-difluoro-2-propan-2-ylbenzoic acid;2-ethoxy-1-propan-2-ylnaphthalene;methyl 4,5-dichloro-2-propan-2-ylbenzoate;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;1-propan-2-ylnaphthalene;2,3,4,5-tetrafluoro-6-propan-2-ylbenzoic acid;2,3,4,6-tetrafluoro-5-propan-2-ylbenzoic acid;2,3,5,6-tetrafluoro-4-propan-2-ylbenzoic acid;1,2,4-trifluoro-5-propan-2-ylbenzene?
3-tert-butyl-5-propan-2-ylbenzoic acid;1-chloro-4,5-difluoro-2-propan-2-ylbenzene;4,5-dichloro-N-methyl-2-propan-2-ylbenzamide;4,5-dichloro-2-propan-2-ylbenzoic acid;3,6-difluoro-2-propan-2-ylbenzoic acid;2-ethoxy-1-propan-2-ylnaphthalene;methyl 4,5-dichloro-2-propan-2-ylbenzoate;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;1-propan-2-ylnaphthalene;2,3,4,5-tetrafluoro-6-propan-2-ylbenzoic acid;2,3,4,6-tetrafluoro-5-propan-2-ylbenzoic acid;2,3,5,6-tetrafluoro-4-propan-2-ylbenzoic acid;1,2,4-trifluoro-5-propan-2-ylbenzene has a molecular weight of 2860.88 g/mol, XLogP of 47.12, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-propan-2-ylbenzoic acid;1-chloro-4,5-difluoro-2-propan-2-ylbenzene;4,5-dichloro-N-methyl-2-propan-2-ylbenzamide;4,5-dichloro-2-propan-2-ylbenzoic acid;3,6-difluoro-2-propan-2-ylbenzoic acid;2-ethoxy-1-propan-2-ylnaphthalene;methyl 4,5-dichloro-2-propan-2-ylbenzoate;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;1-propan-2-ylnaphthalene;2,3,4,5-tetrafluoro-6-propan-2-ylbenzoic acid;2,3,4,6-tetrafluoro-5-propan-2-ylbenzoic acid;2,3,5,6-tetrafluoro-4-propan-2-ylbenzoic acid;1,2,4-trifluoro-5-propan-2-ylbenzene is sourced from PubChem (CID 158401086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).