3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile

C12H12F3NO — CID 115515722

IUPAC3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile
SMILESN#Cc1cccc(C(O)CCCC(F)(F)F)c1
InChIInChI=1S/C12H12F3NO/c13-12(14,15)6-2-5-11(17)10-4-1-3-9(7-10)8-16/h1,3-4,7,11,17H,2,5-6H2
InChIKeyZWEDXNDVQGVZKM-UHFFFAOYSA-N
MW243.23 g/mol
LogP3.32
Rot. Bonds4

About 3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile

3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile (PubChem CID 115515722) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile.

Molecular Properties

Compound Name3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile
PubChem CID115515722
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile
SMILESN#Cc1cccc(C(O)CCCC(F)(F)F)c1
InChIInChI=1S/C12H12F3NO/c13-12(14,15)6-2-5-11(17)10-4-1-3-9(7-10)8-16/h1,3-4,7,11,17H,2,5-6H2
InChIKeyZWEDXNDVQGVZKM-UHFFFAOYSA-N
XLogP3.32
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 156765987
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CID 106695875
5,5,5-trifluoro-1-(3-fluorophenyl)pentan-1-ol
CID 115515411
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955
3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481111
3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile
CID 115481149
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
[2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate
CID 101004424
3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile
CID 115481188
3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039914
3-[2-(furan-2-yl)-1-hydroxyethyl]benzonitrile
CID 83173061

Frequently Asked Questions

What is the IUPAC name of 3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile?
The IUPAC name of 3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile (CID 115515722) is 3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile.
What is the SMILES notation for 3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile?
The canonical SMILES for 3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile is N#Cc1cccc(C(O)CCCC(F)(F)F)c1.
What is the InChIKey of 3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile?
The InChIKey is ZWEDXNDVQGVZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c13-12(14,15)6-2-5-11(17)10-4-1-3-9(7-10)8-16/h1,3-4,7,11,17H,2,5-6H2.
What are the key properties of 3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile?
3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile has a molecular weight of 243.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile is sourced from PubChem (CID 115515722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).