2-[[1-(bromomethyl)cyclohexyl]methyl]-4-fluoro-1-methylbenzene

C15H20BrF — CID 105376025

IUPAC2-[[1-(bromomethyl)cyclohexyl]methyl]-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1CC1(CBr)CCCCC1
InChIInChI=1S/C15H20BrF/c1-12-5-6-14(17)9-13(12)10-15(11-16)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10-11H2,1H3
InChIKeyGLBAVUAJLIQELY-UHFFFAOYSA-N
MW299.23 g/mol
LogP5.02
Rot. Bonds3

About 2-[[1-(bromomethyl)cyclohexyl]methyl]-4-fluoro-1-methylbenzene

2-[[1-(bromomethyl)cyclohexyl]methyl]-4-fluoro-1-methylbenzene (PubChem CID 105376025) has the molecular formula C15H20BrF and a molecular weight of 299.23 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclohexyl]methyl]-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclohexyl]methyl]-4-fluoro-1-methylbenzene
PubChem CID105376025
Molecular FormulaC15H20BrF
Molecular Weight299.23 g/mol
Exact Mass298.07
IUPAC Name2-[[1-(bromomethyl)cyclohexyl]methyl]-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1CC1(CBr)CCCCC1
InChIInChI=1S/C15H20BrF/c1-12-5-6-14(17)9-13(12)10-15(11-16)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10-11H2,1H3
InChIKeyGLBAVUAJLIQELY-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.23
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene
CID 66050873
N-[[1-[(5-fluoro-2-methylphenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 105374909
N-[[1-[(5-fluoro-2-methylphenyl)methyl]cyclopentyl]methyl]cyclopropanamine
CID 105374919
1-[(5-fluoro-2-methylphenyl)methyl]cyclohexan-1-ol
CID 105372690
4-[[1-(bromomethyl)cyclohexyl]methyl]-1,2-dimethylbenzene
CID 66048678
[1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 105375873
N-[[4-[(5-fluoro-2-methylphenyl)methyl]oxan-4-yl]methyl]propan-2-amine
CID 105374964
[1-[(2,5-difluorophenyl)methyl]cycloheptyl]methanamine
CID 65390913
[1-[(2-bromo-5-fluorophenyl)methyl]cyclopentyl]methanamine
CID 62723685
3-fluoro-3-[(5-fluoro-2-methylphenyl)methyl]cyclohexan-1-amine
CID 105376474
N-[(5-fluoro-2-methylphenyl)methyl]-1-methylcyclopentan-1-amine
CID 115968076
2-tert-butyl-1-[(5-fluoro-2-methylphenyl)methyl]cyclohexan-1-amine
CID 105373066

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methyl]-4-fluoro-1-methylbenzene?
The IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methyl]-4-fluoro-1-methylbenzene (CID 105376025) is 2-[[1-(bromomethyl)cyclohexyl]methyl]-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclohexyl]methyl]-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-[[1-(bromomethyl)cyclohexyl]methyl]-4-fluoro-1-methylbenzene is Cc1ccc(F)cc1CC1(CBr)CCCCC1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclohexyl]methyl]-4-fluoro-1-methylbenzene?
The InChIKey is GLBAVUAJLIQELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF/c1-12-5-6-14(17)9-13(12)10-15(11-16)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10-11H2,1H3.
What are the key properties of 2-[[1-(bromomethyl)cyclohexyl]methyl]-4-fluoro-1-methylbenzene?
2-[[1-(bromomethyl)cyclohexyl]methyl]-4-fluoro-1-methylbenzene has a molecular weight of 299.23 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclohexyl]methyl]-4-fluoro-1-methylbenzene is sourced from PubChem (CID 105376025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).