1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile

C17H21BrFN — CID 65424452

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C17H21BrFN/c1-2-3-13-6-8-17(12-20,9-7-13)11-14-4-5-15(19)10-16(14)18/h4-5,10,13H,2-3,6-9,11H2,1H3
InChIKeyYSGZAKPYSCYGPQ-UHFFFAOYSA-N
MW338.26 g/mol
LogP5.63
Rot. Bonds4

About 1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile

1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile (PubChem CID 65424452) has the molecular formula C17H21BrFN and a molecular weight of 338.26 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
PubChem CID65424452
Molecular FormulaC17H21BrFN
Molecular Weight338.26 g/mol
Exact Mass337.08
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C17H21BrFN/c1-2-3-13-6-8-17(12-20,9-7-13)11-14-4-5-15(19)10-16(14)18/h4-5,10,13H,2-3,6-9,11H2,1H3
InChIKeyYSGZAKPYSCYGPQ-UHFFFAOYSA-N
XLogP5.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.26
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 65415116
1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65425034
1-[(5-bromo-2-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65423876
1-[(2-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65425616
1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65423677
1-[(2,5-difluorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65392862
2-[(2-bromo-4-fluorophenyl)methyl]-1,3-dihydroindene-2-carbonitrile
CID 65407465
1-[(2-bromo-5-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63407677
1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65424458
1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile
CID 65376601
1-(2,3-dihydro-1H-inden-5-ylmethyl)-4-propylcyclohexane-1-carbonitrile
CID 65423485
1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 63407519

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile (CID 65424452) is 1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)(Cc2ccc(F)cc2Br)CC1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
The InChIKey is YSGZAKPYSCYGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFN/c1-2-3-13-6-8-17(12-20,9-7-13)11-14-4-5-15(19)10-16(14)18/h4-5,10,13H,2-3,6-9,11H2,1H3.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile has a molecular weight of 338.26 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65424452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).