1-[2-(bromomethyl)-5,5-dimethylcyclohexen-1-yl]-4-chloro-2-fluorobenzene

C15H17BrClF — CID 155668991

IUPAC1-[2-(bromomethyl)-5,5-dimethylcyclohexen-1-yl]-4-chloro-2-fluorobenzene
SMILESCC1(C)CCC(CBr)=C(c2ccc(Cl)cc2F)C1
InChIInChI=1S/C15H17BrClF/c1-15(2)6-5-10(9-16)13(8-15)12-4-3-11(17)7-14(12)18/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyWAHOFICSZORRMT-UHFFFAOYSA-N
MW331.66 g/mol
LogP5.84
Rot. Bonds2

About 1-[2-(bromomethyl)-5,5-dimethylcyclohexen-1-yl]-4-chloro-2-fluorobenzene

1-[2-(bromomethyl)-5,5-dimethylcyclohexen-1-yl]-4-chloro-2-fluorobenzene (PubChem CID 155668991) has the molecular formula C15H17BrClF and a molecular weight of 331.66 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-5,5-dimethylcyclohexen-1-yl]-4-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-5,5-dimethylcyclohexen-1-yl]-4-chloro-2-fluorobenzene
PubChem CID155668991
Molecular FormulaC15H17BrClF
Molecular Weight331.66 g/mol
Exact Mass330.02
IUPAC Name1-[2-(bromomethyl)-5,5-dimethylcyclohexen-1-yl]-4-chloro-2-fluorobenzene
SMILESCC1(C)CCC(CBr)=C(c2ccc(Cl)cc2F)C1
InChIInChI=1S/C15H17BrClF/c1-15(2)6-5-10(9-16)13(8-15)12-4-3-11(17)7-14(12)18/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyWAHOFICSZORRMT-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.66
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)-5,5-dimethylcyclohexen-1-yl]-4-chloro-2-fluorobenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-5,5-dimethylcyclohexen-1-yl]-4-chloro-2-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-5,5-dimethylcyclohexen-1-yl]-4-chloro-2-fluorobenzene (CID 155668991) is 1-[2-(bromomethyl)-5,5-dimethylcyclohexen-1-yl]-4-chloro-2-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-5,5-dimethylcyclohexen-1-yl]-4-chloro-2-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-5,5-dimethylcyclohexen-1-yl]-4-chloro-2-fluorobenzene is CC1(C)CCC(CBr)=C(c2ccc(Cl)cc2F)C1.
What is the InChIKey of 1-[2-(bromomethyl)-5,5-dimethylcyclohexen-1-yl]-4-chloro-2-fluorobenzene?
The InChIKey is WAHOFICSZORRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClF/c1-15(2)6-5-10(9-16)13(8-15)12-4-3-11(17)7-14(12)18/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-5,5-dimethylcyclohexen-1-yl]-4-chloro-2-fluorobenzene?
1-[2-(bromomethyl)-5,5-dimethylcyclohexen-1-yl]-4-chloro-2-fluorobenzene has a molecular weight of 331.66 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-5,5-dimethylcyclohexen-1-yl]-4-chloro-2-fluorobenzene is sourced from PubChem (CID 155668991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).