2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile

C13H16FNO — CID 79411630

IUPAC2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile
SMILESCCCC(C#N)C(C)(O)c1ccccc1F
InChIInChI=1S/C13H16FNO/c1-3-6-10(9-15)13(2,16)11-7-4-5-8-12(11)14/h4-5,7-8,10,16H,3,6H2,1-2H3
InChIKeySNMNKEHIGYHFMP-UHFFFAOYSA-N
MW221.27 g/mol
LogP2.97
Rot. Bonds4

About 2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile

2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile (PubChem CID 79411630) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile
PubChem CID79411630
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile
SMILESCCCC(C#N)C(C)(O)c1ccccc1F
InChIInChI=1S/C13H16FNO/c1-3-6-10(9-15)13(2,16)11-7-4-5-8-12(11)14/h4-5,7-8,10,16H,3,6H2,1-2H3
InChIKeySNMNKEHIGYHFMP-UHFFFAOYSA-N
XLogP2.97
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-fluorophenyl)-2-hydroxypropan-2-yl]pentanenitrile
CID 114834992
2-ethyl-3-hydroxy-3-phenylbutanenitrile
CID 79129309
1,1-bis(2-fluorophenyl)propan-1-ol
CID 112679425
2-(2-fluorophenyl)hept-5-yn-2-ol
CID 104809268
2-(2-fluorophenyl)nonan-2-ol
CID 65144891
2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]butanenitrile
CID 115254196
ethyl 3-(2-fluorophenyl)-3-hydroxy-2-propylpentanoate
CID 115997209
2-[2-(2-fluorophenyl)propan-2-ylamino]acetonitrile
CID 126987057
5-ethyl-3-(2-fluorophenyl)heptan-3-ol
CID 112679496
2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
CID 115254735
2-(2-fluorophenyl)sulfanyl-3-methylhexanenitrile
CID 107886211
(2S)-2-amino-2-(2-fluorophenyl)propan-1-ol
CID 90016000

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile?
The IUPAC name of 2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile (CID 79411630) is 2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile.
What is the SMILES notation for 2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile?
The canonical SMILES for 2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile is CCCC(C#N)C(C)(O)c1ccccc1F.
What is the InChIKey of 2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile?
The InChIKey is SNMNKEHIGYHFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-3-6-10(9-15)13(2,16)11-7-4-5-8-12(11)14/h4-5,7-8,10,16H,3,6H2,1-2H3.
What are the key properties of 2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile?
2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile has a molecular weight of 221.27 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile is sourced from PubChem (CID 79411630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).