1-chloro-2-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylthiophene;4-propan-2-yl-1,3-benzodioxole;2-propan-2-ylpyrazine;3-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene

C100H135ClF4N4O3S — CID 159333106

IUPAC1-chloro-2-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylthiophene;4-propan-2-yl-1,3-benzodioxole;2-propan-2-ylpyrazine;3-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene
SMILESC.CC(C)c1ccc(F)cc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1cccc2c1OCO2.CC(C)c1ccccc1.CC(C)c1ccccc1Cl.CC(C)c1cccnc1.CC(C)c1cnccn1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)s1
InChIInChI=1S/C10H11F3O.C10H12O2.2C10H14.C9H11Cl.C9H11F.C9H13N.C9H12.C8H11N.C8H12S.C7H10N2.CH4/c1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-4-3-5-9-10(8)12-6-11-9;2*1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)9-5-4-8(3)10-6-9;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-6(2)8-5-4-7(3)9-8;1-6(2)7-5-8-3-4-9-7;/h3-7H,1-2H3;3-5,7H,6H2,1-2H3;2*4-8H,1-3H3;2*3-7H,1-2H3;4-7H,1-3H3;3-8H,1-2H3;3-7H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;1H4
InChIKeyLFEWAFSTJNKCFM-UHFFFAOYSA-N
MW1584.72 g/mol
LogP31.84
Rot. Bonds12

About 1-chloro-2-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylthiophene;4-propan-2-yl-1,3-benzodioxole;2-propan-2-ylpyrazine;3-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene

1-chloro-2-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylthiophene;4-propan-2-yl-1,3-benzodioxole;2-propan-2-ylpyrazine;3-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene (PubChem CID 159333106) has the molecular formula C100H135ClF4N4O3S and a molecular weight of 1584.72 g/mol. Its IUPAC name is 1-chloro-2-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylthiophene;4-propan-2-yl-1,3-benzodioxole;2-propan-2-ylpyrazine;3-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-chloro-2-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylthiophene;4-propan-2-yl-1,3-benzodioxole;2-propan-2-ylpyrazine;3-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene
PubChem CID159333106
Molecular FormulaC100H135ClF4N4O3S
Molecular Weight1584.72 g/mol
Exact Mass1582.99
IUPAC Name1-chloro-2-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylthiophene;4-propan-2-yl-1,3-benzodioxole;2-propan-2-ylpyrazine;3-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene
SMILESC.CC(C)c1ccc(F)cc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1cccc2c1OCO2.CC(C)c1ccccc1.CC(C)c1ccccc1Cl.CC(C)c1cccnc1.CC(C)c1cnccn1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)s1
InChIInChI=1S/C10H11F3O.C10H12O2.2C10H14.C9H11Cl.C9H11F.C9H13N.C9H12.C8H11N.C8H12S.C7H10N2.CH4/c1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-4-3-5-9-10(8)12-6-11-9;2*1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)9-5-4-8(3)10-6-9;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-6(2)8-5-4-7(3)9-8;1-6(2)7-5-8-3-4-9-7;/h3-7H,1-2H3;3-5,7H,6H2,1-2H3;2*4-8H,1-3H3;2*3-7H,1-2H3;4-7H,1-3H3;3-8H,1-2H3;3-7H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;1H4
InChIKeyLFEWAFSTJNKCFM-UHFFFAOYSA-N
XLogP31.84
TPSA79.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001584.72
LogP ≤ 531.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-chloro-2-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylthiophene;4-propan-2-yl-1,3-benzodioxole;2-propan-2-ylpyrazine;3-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene with MolForge

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Related Compounds

1-(Cyclohexylmethylidene)-4-propan-2-ylcyclohexane;2,4-dichloro-1-[(4-propan-2-ylcyclohexylidene)methyl]benzene;1,4-difluoro-2-[(4-propan-2-ylcyclohexylidene)methyl]benzene;1-(2,2-dimethylpropylidene)-4-propan-2-ylcyclohexane;1-(2-ethylbutylidene)-4-propan-2-ylcyclohexane;1-(2-methylpropylidene)-4-propan-2-ylcyclohexane;4-[(4-propan-2-ylcyclohexylidene)methyl]oxane;2-[(4-propan-2-ylcyclohexylidene)methyl]pyridine;3-[(4-propan-2-ylcyclohexylidene)methyl]pyridine;4-[(4-propan-2-ylcyclohexylidene)methyl]pyridine;2-[(4-propan-2-ylcyclohexylidene)methyl]thiophene;3-[(4-propan-2-ylcyclohexylidene)methyl]thiophene;1-[(4-propan-2-ylcyclohexylidene)methyl]-3-(trifluoromethoxy)benzene;1-[(4-propan-2-ylcyclohexylidene)methyl]-4-(trifluoromethoxy)benzene;(4-propan-2-ylcyclohexyl)methylbenzene
CID 157470957
1-(4-Chlorophenyl)-4-methoxy-2-propan-2-ylbenzene;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2,5-dimethyl-3-propan-2-ylthiophene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;4-methyl-2-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene
CID 161677754

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylthiophene;4-propan-2-yl-1,3-benzodioxole;2-propan-2-ylpyrazine;3-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-chloro-2-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylthiophene;4-propan-2-yl-1,3-benzodioxole;2-propan-2-ylpyrazine;3-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene (CID 159333106) is 1-chloro-2-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylthiophene;4-propan-2-yl-1,3-benzodioxole;2-propan-2-ylpyrazine;3-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-chloro-2-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylthiophene;4-propan-2-yl-1,3-benzodioxole;2-propan-2-ylpyrazine;3-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-chloro-2-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylthiophene;4-propan-2-yl-1,3-benzodioxole;2-propan-2-ylpyrazine;3-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene is C.CC(C)c1ccc(F)cc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1cccc2c1OCO2.CC(C)c1ccccc1.CC(C)c1ccccc1Cl.CC(C)c1cccnc1.CC(C)c1cnccn1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)s1.
What is the InChIKey of 1-chloro-2-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylthiophene;4-propan-2-yl-1,3-benzodioxole;2-propan-2-ylpyrazine;3-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene?
The InChIKey is LFEWAFSTJNKCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O.C10H12O2.2C10H14.C9H11Cl.C9H11F.C9H13N.C9H12.C8H11N.C8H12S.C7H10N2.CH4/c1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-4-3-5-9-10(8)12-6-11-9;2*1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)9-5-4-8(3)10-6-9;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-6(2)8-5-4-7(3)9-8;1-6(2)7-5-8-3-4-9-7;/h3-7H,1-2H3;3-5,7H,6H2,1-2H3;2*4-8H,1-3H3;2*3-7H,1-2H3;4-7H,1-3H3;3-8H,1-2H3;3-7H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;1H4.
What are the key properties of 1-chloro-2-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylthiophene;4-propan-2-yl-1,3-benzodioxole;2-propan-2-ylpyrazine;3-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene?
1-chloro-2-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylthiophene;4-propan-2-yl-1,3-benzodioxole;2-propan-2-ylpyrazine;3-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene has a molecular weight of 1584.72 g/mol, XLogP of 31.84, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylthiophene;4-propan-2-yl-1,3-benzodioxole;2-propan-2-ylpyrazine;3-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 159333106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).