2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxypentanenitrile

C12H11F4NO — CID 66618900

IUPAC2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxypentanenitrile
SMILESN#CC(CCCO)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H11F4NO/c13-11-6-9(12(14,15)16)3-4-10(11)8(7-17)2-1-5-18/h3-4,6,8,18H,1-2,5H2
InChIKeyJZYYUAPVQLHOEC-UHFFFAOYSA-N
MW261.22 g/mol
LogP3.22
Rot. Bonds4

About 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxypentanenitrile

2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxypentanenitrile (PubChem CID 66618900) has the molecular formula C12H11F4NO and a molecular weight of 261.22 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxypentanenitrile.

Molecular Properties

Compound Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxypentanenitrile
PubChem CID66618900
Molecular FormulaC12H11F4NO
Molecular Weight261.22 g/mol
Exact Mass261.08
IUPAC Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxypentanenitrile
SMILESN#CC(CCCO)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H11F4NO/c13-11-6-9(12(14,15)16)3-4-10(11)8(7-17)2-1-5-18/h3-4,6,8,18H,1-2,5H2
InChIKeyJZYYUAPVQLHOEC-UHFFFAOYSA-N
XLogP3.22
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173767
2-(4-chloro-2-fluorophenyl)hexanenitrile
CID 56604891
4-[2-fluoro-4-(trifluoromethyl)anilino]pentan-1-ol
CID 113254397
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171226925
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171263245
(1S,2R)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171268919
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 71074659
(2R)-5-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanenitrile
CID 129395445
2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene
CID 162605330
(1R)-2-fluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 131344633
(1S,2R)-2-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-ol
CID 131356033
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171263244

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxypentanenitrile?
The IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxypentanenitrile (CID 66618900) is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxypentanenitrile.
What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxypentanenitrile?
The canonical SMILES for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxypentanenitrile is N#CC(CCCO)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxypentanenitrile?
The InChIKey is JZYYUAPVQLHOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO/c13-11-6-9(12(14,15)16)3-4-10(11)8(7-17)2-1-5-18/h3-4,6,8,18H,1-2,5H2.
What are the key properties of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxypentanenitrile?
2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxypentanenitrile has a molecular weight of 261.22 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxypentanenitrile is sourced from PubChem (CID 66618900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).