2-(bromomethyl)-4-chloro-1-(3,4-dimethylcyclohexyl)oxybenzene

C15H20BrClO — CID 64740768

IUPAC2-(bromomethyl)-4-chloro-1-(3,4-dimethylcyclohexyl)oxybenzene
SMILESCC1CCC(Oc2ccc(Cl)cc2CBr)CC1C
InChIInChI=1S/C15H20BrClO/c1-10-3-5-14(7-11(10)2)18-15-6-4-13(17)8-12(15)9-16/h4,6,8,10-11,14H,3,5,7,9H2,1-2H3
InChIKeyFWWYUACVZJMGCO-UHFFFAOYSA-N
MW331.68 g/mol
LogP5.44
Rot. Bonds3

About 2-(bromomethyl)-4-chloro-1-(3,4-dimethylcyclohexyl)oxybenzene

2-(bromomethyl)-4-chloro-1-(3,4-dimethylcyclohexyl)oxybenzene (PubChem CID 64740768) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chloro-1-(3,4-dimethylcyclohexyl)oxybenzene.

Molecular Properties

Compound Name2-(bromomethyl)-4-chloro-1-(3,4-dimethylcyclohexyl)oxybenzene
PubChem CID64740768
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name2-(bromomethyl)-4-chloro-1-(3,4-dimethylcyclohexyl)oxybenzene
SMILESCC1CCC(Oc2ccc(Cl)cc2CBr)CC1C
InChIInChI=1S/C15H20BrClO/c1-10-3-5-14(7-11(10)2)18-15-6-4-13(17)8-12(15)9-16/h4,6,8,10-11,14H,3,5,7,9H2,1-2H3
InChIKeyFWWYUACVZJMGCO-UHFFFAOYSA-N
XLogP5.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.68
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-4-chloro-1-(4-ethylcyclohexyl)oxybenzene
CID 64748532
5-chloro-2-(3,4-dimethylcyclohexyl)oxybenzonitrile
CID 64745942
4-chloro-2-(chloromethyl)-1-(4-methylcyclohexyl)oxybenzene
CID 64748332
[5-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methanol
CID 64738178
1-(3,4-dimethylcyclohexyl)oxy-2-ethylbenzene
CID 64765860
N-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 64739355
N-[[3-chloro-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]propan-2-amine
CID 64740154
N-[[5-chloro-2-(4-methylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 64748066
4-chloro-2-(chloromethyl)-1-cyclopentyloxybenzene
CID 43141955
methyl (2S)-2-amino-3-(5-chloro-2-cyclopropyloxyphenyl)propanoate
CID 171746443
N-[[3-bromo-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 64737947
[2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine
CID 107532712

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-chloro-1-(3,4-dimethylcyclohexyl)oxybenzene?
The IUPAC name of 2-(bromomethyl)-4-chloro-1-(3,4-dimethylcyclohexyl)oxybenzene (CID 64740768) is 2-(bromomethyl)-4-chloro-1-(3,4-dimethylcyclohexyl)oxybenzene.
What is the SMILES notation for 2-(bromomethyl)-4-chloro-1-(3,4-dimethylcyclohexyl)oxybenzene?
The canonical SMILES for 2-(bromomethyl)-4-chloro-1-(3,4-dimethylcyclohexyl)oxybenzene is CC1CCC(Oc2ccc(Cl)cc2CBr)CC1C.
What is the InChIKey of 2-(bromomethyl)-4-chloro-1-(3,4-dimethylcyclohexyl)oxybenzene?
The InChIKey is FWWYUACVZJMGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO/c1-10-3-5-14(7-11(10)2)18-15-6-4-13(17)8-12(15)9-16/h4,6,8,10-11,14H,3,5,7,9H2,1-2H3.
What are the key properties of 2-(bromomethyl)-4-chloro-1-(3,4-dimethylcyclohexyl)oxybenzene?
2-(bromomethyl)-4-chloro-1-(3,4-dimethylcyclohexyl)oxybenzene has a molecular weight of 331.68 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-chloro-1-(3,4-dimethylcyclohexyl)oxybenzene is sourced from PubChem (CID 64740768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).