1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene

C15H18BrF3 — CID 66050201

IUPAC1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(CC2(CBr)CCCCC2)cc1
InChIInChI=1S/C15H18BrF3/c16-11-14(8-2-1-3-9-14)10-12-4-6-13(7-5-12)15(17,18)19/h4-7H,1-3,8-11H2
InChIKeyRIYRWLBAIZNDSQ-UHFFFAOYSA-N
MW335.21 g/mol
LogP5.59
Rot. Bonds3

About 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene

1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene (PubChem CID 66050201) has the molecular formula C15H18BrF3 and a molecular weight of 335.21 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene
PubChem CID66050201
Molecular FormulaC15H18BrF3
Molecular Weight335.21 g/mol
Exact Mass334.05
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(CC2(CBr)CCCCC2)cc1
InChIInChI=1S/C15H18BrF3/c16-11-14(8-2-1-3-9-14)10-12-4-6-13(7-5-12)15(17,18)19/h4-7H,1-3,8-11H2
InChIKeyRIYRWLBAIZNDSQ-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.21
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene (CID 66050201) is 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene is FC(F)(F)c1ccc(CC2(CBr)CCCCC2)cc1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene?
The InChIKey is RIYRWLBAIZNDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3/c16-11-14(8-2-1-3-9-14)10-12-4-6-13(7-5-12)15(17,18)19/h4-7H,1-3,8-11H2.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene?
1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene has a molecular weight of 335.21 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 66050201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).