3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile

C11H8F5NO — CID 156765987

IUPAC3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile
SMILESN#Cc1cccc(C(O)CC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H8F5NO/c12-10(13,11(14,15)16)5-9(18)8-3-1-2-7(4-8)6-17/h1-4,9,18H,5H2
InChIKeyNUVHOXHKOFUHNF-UHFFFAOYSA-N
MW265.18 g/mol
LogP3.18
Rot. Bonds3

About 3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile

3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile (PubChem CID 156765987) has the molecular formula C11H8F5NO and a molecular weight of 265.18 g/mol. Its IUPAC name is 3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile.

Molecular Properties

Compound Name3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile
PubChem CID156765987
Molecular FormulaC11H8F5NO
Molecular Weight265.18 g/mol
Exact Mass265.05
IUPAC Name3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile
SMILESN#Cc1cccc(C(O)CC(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H8F5NO/c12-10(13,11(14,15)16)5-9(18)8-3-1-2-7(4-8)6-17/h1-4,9,18H,5H2
InChIKeyNUVHOXHKOFUHNF-UHFFFAOYSA-N
XLogP3.18
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile
CID 115515722
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955
3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol
CID 156764542
1-(3-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol
CID 156763940
3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile
CID 156764150
3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481111
3-[1-chloro-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzonitrile
CID 139245458
3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol
CID 156764220
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
[2-(3-cyanophenyl)-2-hydroxyethyl] 2,2-dimethylpropanoate
CID 101004424
1-(3-chlorophenyl)-3,3,4,4,5,5,5-heptafluoropentan-1-ol
CID 156763405

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile?
The IUPAC name of 3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile (CID 156765987) is 3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile.
What is the SMILES notation for 3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile?
The canonical SMILES for 3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile is N#Cc1cccc(C(O)CC(F)(F)C(F)(F)F)c1.
What is the InChIKey of 3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile?
The InChIKey is NUVHOXHKOFUHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5NO/c12-10(13,11(14,15)16)5-9(18)8-3-1-2-7(4-8)6-17/h1-4,9,18H,5H2.
What are the key properties of 3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile?
3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile has a molecular weight of 265.18 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile is sourced from PubChem (CID 156765987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).