1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene

C17H23BrClF — CID 115984393

IUPAC1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene
SMILESCC1CCC(C(C)(C)Cc2cccc(F)c2Cl)C(Br)C1
InChIInChI=1S/C17H23BrClF/c1-11-7-8-13(14(18)9-11)17(2,3)10-12-5-4-6-15(20)16(12)19/h4-6,11,13-14H,7-10H2,1-3H3
InChIKeyCJOCYNLSWBKWCS-UHFFFAOYSA-N
MW361.73 g/mol
LogP6.25
Rot. Bonds3

About 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene

1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene (PubChem CID 115984393) has the molecular formula C17H23BrClF and a molecular weight of 361.73 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene
PubChem CID115984393
Molecular FormulaC17H23BrClF
Molecular Weight361.73 g/mol
Exact Mass360.07
IUPAC Name1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene
SMILESCC1CCC(C(C)(C)Cc2cccc(F)c2Cl)C(Br)C1
InChIInChI=1S/C17H23BrClF/c1-11-7-8-13(14(18)9-11)17(2,3)10-12-5-4-6-15(20)16(12)19/h4-6,11,13-14H,7-10H2,1-3H3
InChIKeyCJOCYNLSWBKWCS-UHFFFAOYSA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.73
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1,3-dichlorobenzene
CID 64767524
2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-chloro-1-methoxybenzene
CID 64767519
1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-4-iodobenzene
CID 65489176
1-(2-chloro-3-fluorophenyl)-2-cyclopropylpropan-2-ol
CID 112652956
1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-3,5-dimethylbenzene
CID 64766276
2-[1-(2,6-difluorophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-amine
CID 114934448
1-[2-(2-chloro-4-methylcyclohexyl)-2-methylpropyl]-2-fluoro-3-methoxybenzene
CID 104795179
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 112651828
2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene
CID 112654877
2-(2-chloro-3-fluorophenyl)-1-(3-methylcyclohexyl)ethanol
CID 112653098
2-[1-(2-bromophenyl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-amine
CID 64765003
N-[[2-[(2-chloro-3-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine
CID 115984729

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene?
The IUPAC name of 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene (CID 115984393) is 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene.
What is the SMILES notation for 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene?
The canonical SMILES for 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene is CC1CCC(C(C)(C)Cc2cccc(F)c2Cl)C(Br)C1.
What is the InChIKey of 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene?
The InChIKey is CJOCYNLSWBKWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrClF/c1-11-7-8-13(14(18)9-11)17(2,3)10-12-5-4-6-15(20)16(12)19/h4-6,11,13-14H,7-10H2,1-3H3.
What are the key properties of 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene?
1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene has a molecular weight of 361.73 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-2-chloro-3-fluorobenzene is sourced from PubChem (CID 115984393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).