1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene

C167H211Cl3F13NO6 — CID 161384548

IUPAC1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
SMILESCC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(Cl)cc1Cl.CC(C)c1ccc(F)cc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1C(F)(F)F.CCCCc1ccc(C(C)C)cc1.COc1ccccc1C(C)C.Cc1cc(C)cc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C15H16.2C13H20.C11H16.C10H11F3O.3C10H11F3.C10H12O2.C10H14O.C10H14.C9H10Cl2.C9H11Cl.C9H11F.C9H11NO2.C9H12/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-4-5-6-12-7-9-13(10-8-12)11(2)3;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-6-4-5-9(3)7-10;1-6(2)8-4-3-7(10)5-9(8)11;2*1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-6-4-3-5-7-9/h3-12H,1-2H3;6-10H,1-5H3;7-11H,4-6H2,1-3H3;5-8H,1-4H3;3-7H,1-2H3;3*3-7H,1-2H3;3-7H,1-2H3,(H,11,12);4-8H,1-3H3;4-8H,1-3H3;3-6H,1-2H3;2*3-7H,1-2H3;3-7H,1-2H3;3-8H,1-2H3
InChIKeyVSDWOIXAMJTONW-UHFFFAOYSA-N
MW2681.86 g/mol
LogP55.86
Rot. Bonds24

About 1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene

1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene (PubChem CID 161384548) has the molecular formula C167H211Cl3F13NO6 and a molecular weight of 2681.86 g/mol. Its IUPAC name is 1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
PubChem CID161384548
Molecular FormulaC167H211Cl3F13NO6
Molecular Weight2681.86 g/mol
Exact Mass2678.51
IUPAC Name1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
SMILESCC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(Cl)cc1Cl.CC(C)c1ccc(F)cc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1C(F)(F)F.CCCCc1ccc(C(C)C)cc1.COc1ccccc1C(C)C.Cc1cc(C)cc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C15H16.2C13H20.C11H16.C10H11F3O.3C10H11F3.C10H12O2.C10H14O.C10H14.C9H10Cl2.C9H11Cl.C9H11F.C9H11NO2.C9H12/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-4-5-6-12-7-9-13(10-8-12)11(2)3;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-6-4-5-9(3)7-10;1-6(2)8-4-3-7(10)5-9(8)11;2*1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-6-4-3-5-7-9/h3-12H,1-2H3;6-10H,1-5H3;7-11H,4-6H2,1-3H3;5-8H,1-4H3;3-7H,1-2H3;3*3-7H,1-2H3;3-7H,1-2H3,(H,11,12);4-8H,1-3H3;4-8H,1-3H3;3-6H,1-2H3;2*3-7H,1-2H3;3-7H,1-2H3;3-8H,1-2H3
InChIKeyVSDWOIXAMJTONW-UHFFFAOYSA-N
XLogP55.86
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms190
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002681.86
LogP ≤ 555.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene (CID 161384548) is 1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene is CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(Cl)cc1Cl.CC(C)c1ccc(F)cc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1ccccc1.CC(C)c1ccccc1C(F)(F)F.CCCCc1ccc(C(C)C)cc1.COc1ccccc1C(C)C.Cc1cc(C)cc(C(C)C)c1.Cc1cccc(C(C)C)c1.
What is the InChIKey of 1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
The InChIKey is VSDWOIXAMJTONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.2C13H20.C11H16.C10H11F3O.3C10H11F3.C10H12O2.C10H14O.C10H14.C9H10Cl2.C9H11Cl.C9H11F.C9H11NO2.C9H12/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-4-5-6-12-7-9-13(10-8-12)11(2)3;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-6-4-5-9(3)7-10;1-6(2)8-4-3-7(10)5-9(8)11;2*1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-6-4-3-5-7-9/h3-12H,1-2H3;6-10H,1-5H3;7-11H,4-6H2,1-3H3;5-8H,1-4H3;3-7H,1-2H3;3*3-7H,1-2H3;3-7H,1-2H3,(H,11,12);4-8H,1-3H3;4-8H,1-3H3;3-6H,1-2H3;2*3-7H,1-2H3;3-7H,1-2H3;3-8H,1-2H3.
What are the key properties of 1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene has a molecular weight of 2681.86 g/mol, XLogP of 55.86, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-propan-2-ylbenzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 161384548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).