1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile

C17H21F2N — CID 65425034

IUPAC1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C17H21F2N/c1-2-3-13-6-8-17(12-20,9-7-13)11-14-10-15(18)4-5-16(14)19/h4-5,10,13H,2-3,6-9,11H2,1H3
InChIKeyYEWVJAWBAGSHNX-UHFFFAOYSA-N
MW277.36 g/mol
LogP5.01
Rot. Bonds4

About 1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile

1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile (PubChem CID 65425034) has the molecular formula C17H21F2N and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
PubChem CID65425034
Molecular FormulaC17H21F2N
Molecular Weight277.36 g/mol
Exact Mass277.16
IUPAC Name1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C17H21F2N/c1-2-3-13-6-8-17(12-20,9-7-13)11-14-10-15(18)4-5-16(14)19/h4-5,10,13H,2-3,6-9,11H2,1H3
InChIKeyYEWVJAWBAGSHNX-UHFFFAOYSA-N
XLogP5.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.36
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2,5-difluorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65392862
1-[(5-bromo-2-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65423876
1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65424452
1-[(2-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65425616
1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexan-1-ol
CID 55186945
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 65415116
1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 103051008
1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65423677
1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65424458
3-ethyl-1-[(5-fluoro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile
CID 65414726
1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile
CID 65376601
1-[(5-fluoro-2-methylphenyl)methyl]-4-propylcyclohexan-1-amine
CID 105373056

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile (CID 65425034) is 1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)(Cc2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
The InChIKey is YEWVJAWBAGSHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N/c1-2-3-13-6-8-17(12-20,9-7-13)11-14-10-15(18)4-5-16(14)19/h4-5,10,13H,2-3,6-9,11H2,1H3.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile?
1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile has a molecular weight of 277.36 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65425034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).