3-cyclohexyl-4-fluoro-4-methylpentanenitrile

C12H20FN — CID 105450999

IUPAC3-cyclohexyl-4-fluoro-4-methylpentanenitrile
SMILESCC(C)(F)C(CC#N)C1CCCCC1
InChIInChI=1S/C12H20FN/c1-12(2,13)11(8-9-14)10-6-4-3-5-7-10/h10-11H,3-8H2,1-2H3
InChIKeyKFPOIXXDPRICRL-UHFFFAOYSA-N
MW197.30 g/mol
LogP3.84
Rot. Bonds3

About 3-cyclohexyl-4-fluoro-4-methylpentanenitrile

3-cyclohexyl-4-fluoro-4-methylpentanenitrile (PubChem CID 105450999) has the molecular formula C12H20FN and a molecular weight of 197.30 g/mol. Its IUPAC name is 3-cyclohexyl-4-fluoro-4-methylpentanenitrile.

Molecular Properties

Compound Name3-cyclohexyl-4-fluoro-4-methylpentanenitrile
PubChem CID105450999
Molecular FormulaC12H20FN
Molecular Weight197.30 g/mol
Exact Mass197.16
IUPAC Name3-cyclohexyl-4-fluoro-4-methylpentanenitrile
SMILESCC(C)(F)C(CC#N)C1CCCCC1
InChIInChI=1S/C12H20FN/c1-12(2,13)11(8-9-14)10-6-4-3-5-7-10/h10-11H,3-8H2,1-2H3
InChIKeyKFPOIXXDPRICRL-UHFFFAOYSA-N
XLogP3.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-cyclohexyl-4-fluoropentanenitrile
CID 105440768
(3R)-3-cyclopentylbutanenitrile
CID 142587124
3-cycloheptyl-4-methylpentanenitrile
CID 67965057
3-cyclopentylpentanenitrile;ethane
CID 155599188
(1-chloro-3,3-dimethylbutan-2-yl)cycloheptane
CID 83142657
3-(cyclohexylmethyl)-4-methylpentanenitrile
CID 67965037
2-[[(1R)-1-cyclohexylethyl]amino]acetonitrile
CID 81385869
4,4-dimethylhexan-3-ylcyclohexane;methane
CID 170707005
1-cyclohexyl-N-ethyl-2,2,2-trifluoroethanamine
CID 66205359
[(2S)-1,1,1-trifluorohexan-2-yl]cyclopentane
CID 95170510
2,2-dimethylpropane;propan-2-ylcyclohexane
CID 159663996
(1,3,3,3-tetrafluoro-2,2-dimethylpropyl)cyclohexane
CID 70821112

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-fluoro-4-methylpentanenitrile?
The IUPAC name of 3-cyclohexyl-4-fluoro-4-methylpentanenitrile (CID 105450999) is 3-cyclohexyl-4-fluoro-4-methylpentanenitrile.
What is the SMILES notation for 3-cyclohexyl-4-fluoro-4-methylpentanenitrile?
The canonical SMILES for 3-cyclohexyl-4-fluoro-4-methylpentanenitrile is CC(C)(F)C(CC#N)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-4-fluoro-4-methylpentanenitrile?
The InChIKey is KFPOIXXDPRICRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN/c1-12(2,13)11(8-9-14)10-6-4-3-5-7-10/h10-11H,3-8H2,1-2H3.
What are the key properties of 3-cyclohexyl-4-fluoro-4-methylpentanenitrile?
3-cyclohexyl-4-fluoro-4-methylpentanenitrile has a molecular weight of 197.30 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-fluoro-4-methylpentanenitrile is sourced from PubChem (CID 105450999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).