4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-fluorobenzene

C15H17BrClF — CID 65174562

IUPAC4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-fluorobenzene
SMILESCC1(C)CC(Cc2cc(Br)ccc2F)=CC(Cl)C1
InChIInChI=1S/C15H17BrClF/c1-15(2)8-10(6-13(17)9-15)5-11-7-12(16)3-4-14(11)18/h3-4,6-7,13H,5,8-9H2,1-2H3
InChIKeyFUSFCRAOJCOSEN-UHFFFAOYSA-N
MW331.66 g/mol
LogP5.48
Rot. Bonds2

About 4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-fluorobenzene

4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-fluorobenzene (PubChem CID 65174562) has the molecular formula C15H17BrClF and a molecular weight of 331.66 g/mol. Its IUPAC name is 4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-fluorobenzene
PubChem CID65174562
Molecular FormulaC15H17BrClF
Molecular Weight331.66 g/mol
Exact Mass330.02
IUPAC Name4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-fluorobenzene
SMILESCC1(C)CC(Cc2cc(Br)ccc2F)=CC(Cl)C1
InChIInChI=1S/C15H17BrClF/c1-15(2)8-10(6-13(17)9-15)5-11-7-12(16)3-4-14(11)18/h3-4,6-7,13H,5,8-9H2,1-2H3
InChIKeyFUSFCRAOJCOSEN-UHFFFAOYSA-N
XLogP5.48
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 ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-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-chloro-1-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-4-fluorobenzene
CID 65174260
3-[(2,5-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
CID 65176808
N-[(5-bromo-2-fluorophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61221751
4-bromo-2-(cyclopenten-1-ylmethyl)-1-fluorobenzene
CID 130943744
2-(5-bromo-2-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine
CID 65392217
N-[(5-bromo-2-fluorophenyl)methyl]-N,5,5-trimethylpyrrolidin-3-amine
CID 115145992
1,3,5-tris[(5-bromo-2-fluorophenyl)methyl]-2,4,6-triethylbenzene
CID 139256775
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
3-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentan-1-ol
CID 116540101
(1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400708
N-[(4-bromo-2-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 103965550
N-[(4-bromo-2-fluorophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61222285

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-fluorobenzene?
The IUPAC name of 4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-fluorobenzene (CID 65174562) is 4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-fluorobenzene is CC1(C)CC(Cc2cc(Br)ccc2F)=CC(Cl)C1.
What is the InChIKey of 4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-fluorobenzene?
The InChIKey is FUSFCRAOJCOSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClF/c1-15(2)8-10(6-13(17)9-15)5-11-7-12(16)3-4-14(11)18/h3-4,6-7,13H,5,8-9H2,1-2H3.
What are the key properties of 4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-fluorobenzene?
4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-fluorobenzene has a molecular weight of 331.66 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-fluorobenzene is sourced from PubChem (CID 65174562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).