1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene

C17H25Br — CID 58276340

IUPAC1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene
SMILESC[C@@H](CC1CCC(C)(C)CC1)c1ccc(Br)cc1
InChIInChI=1S/C17H25Br/c1-13(15-4-6-16(18)7-5-15)12-14-8-10-17(2,3)11-9-14/h4-7,13-14H,8-12H2,1-3H3/t13-/m0/s1
InChIKeyMCTBOEZATWQQPM-ZDUSSCGKSA-N
MW309.29 g/mol
LogP6.16
Rot. Bonds3

About 1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene

1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene (PubChem CID 58276340) has the molecular formula C17H25Br and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene
PubChem CID58276340
Molecular FormulaC17H25Br
Molecular Weight309.29 g/mol
Exact Mass308.11
IUPAC Name1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene
SMILESC[C@@H](CC1CCC(C)(C)CC1)c1ccc(Br)cc1
InChIInChI=1S/C17H25Br/c1-13(15-4-6-16(18)7-5-15)12-14-8-10-17(2,3)11-9-14/h4-7,13-14H,8-12H2,1-3H3/t13-/m0/s1
InChIKeyMCTBOEZATWQQPM-ZDUSSCGKSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.29
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethanamine
CID 121454594
N-[(1S)-1-(4-bromophenyl)ethyl]-1-cyclopropylpropan-2-amine
CID 114985854
N-[(1S)-1-(4-bromophenyl)ethyl]-4,4-dimethylcycloheptan-1-amine
CID 81354248
[(2S)-1-cyclopropylpropan-2-yl]benzene
CID 169109278
3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)butanamide
CID 114550396
N-[1-(4-bromophenyl)propyl]-3,3-dimethylcyclopentan-1-amine
CID 80705179
(1S)-1-(4-bromophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171219224
2-(4-bromophenyl)-3-(3,3-difluorocyclopentyl)propan-1-ol
CID 114225420
(2S)-2-(4-bromophenyl)propan-1-amine
CID 23566380
1-propyl-4-[2-[4-[(2R)-1-(4-propylcyclohexyl)propan-2-yl]phenyl]ethyl]benzene
CID 139753533
1-bromo-4-(1-chloro-2-cyclobutylethyl)benzene
CID 103165570
1-chloro-4-[(2R)-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-2-yl]benzene
CID 139753503

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene?
The IUPAC name of 1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene (CID 58276340) is 1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene is C[C@@H](CC1CCC(C)(C)CC1)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene?
The InChIKey is MCTBOEZATWQQPM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25Br/c1-13(15-4-6-16(18)7-5-15)12-14-8-10-17(2,3)11-9-14/h4-7,13-14H,8-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene?
1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene has a molecular weight of 309.29 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(2S)-1-(4,4-dimethylcyclohexyl)propan-2-yl]benzene is sourced from PubChem (CID 58276340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).