1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene

C13H16BrCl — CID 63471819

IUPAC1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene
SMILESClc1cccc(CC2CCCCC2Br)c1
InChIInChI=1S/C13H16BrCl/c14-13-7-2-1-5-11(13)8-10-4-3-6-12(15)9-10/h3-4,6,9,11,13H,1-2,5,7-8H2
InChIKeyVQDAOOBQCXPEBO-UHFFFAOYSA-N
MW287.63 g/mol
LogP4.84
Rot. Bonds2

About 1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene

1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene (PubChem CID 63471819) has the molecular formula C13H16BrCl and a molecular weight of 287.63 g/mol. Its IUPAC name is 1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene
PubChem CID63471819
Molecular FormulaC13H16BrCl
Molecular Weight287.63 g/mol
Exact Mass286.01
IUPAC Name1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene
SMILESClc1cccc(CC2CCCCC2Br)c1
InChIInChI=1S/C13H16BrCl/c14-13-7-2-1-5-11(13)8-10-4-3-6-12(15)9-10/h3-4,6,9,11,13H,1-2,5,7-8H2
InChIKeyVQDAOOBQCXPEBO-UHFFFAOYSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.63
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene 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

6-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 63460880
2-[(2-bromocyclopentyl)methyl]-1,3-dichlorobenzene
CID 63472924
N-[[2-[(3-chlorophenyl)methyl]cycloheptyl]methyl]-2-methylpropan-1-amine
CID 81033962
(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-1-ium
CID 7022801
3-[(3-chlorophenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 11637879
2-[(3-chlorophenyl)methyl]azepane
CID 5094056
(3R,4S)-3-[(3-chlorophenyl)methyl]-4-cyclopropylpyrrolidine
CID 124677110
(2S)-2-[(3-chlorophenyl)methyl]pyrrolidine
CID 7022802
1-[(2-bromocyclopentyl)methyl]-2,3-dichlorobenzene
CID 107309484
1-chloro-3-[(2-chloro-5-ethylcyclohexyl)methyl]benzene
CID 63461867
3-[(3-chlorophenyl)methyl]-1-methylpiperidin-4-amine
CID 118991788
3-[(3-chlorophenyl)methyl]cyclobutan-1-amine
CID 142422934

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene?
The IUPAC name of 1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene (CID 63471819) is 1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene.
What is the SMILES notation for 1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene?
The canonical SMILES for 1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene is Clc1cccc(CC2CCCCC2Br)c1.
What is the InChIKey of 1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene?
The InChIKey is VQDAOOBQCXPEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrCl/c14-13-7-2-1-5-11(13)8-10-4-3-6-12(15)9-10/h3-4,6,9,11,13H,1-2,5,7-8H2.
What are the key properties of 1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene?
1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene has a molecular weight of 287.63 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromocyclohexyl)methyl]-3-chlorobenzene is sourced from PubChem (CID 63471819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).