3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile

C15H12FNO — CID 115481471

IUPAC3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
SMILESCC(O)(c1ccc(F)cc1)c1cccc(C#N)c1
InChIInChI=1S/C15H12FNO/c1-15(18,12-5-7-14(16)8-6-12)13-4-2-3-11(9-13)10-17/h2-9,18H,1H3
InChIKeyPJEBLCBWXWKLSU-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.95
Rot. Bonds2

About 3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile

3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile (PubChem CID 115481471) has the molecular formula C15H12FNO and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
PubChem CID115481471
Molecular FormulaC15H12FNO
Molecular Weight241.26 g/mol
Exact Mass241.09
IUPAC Name3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
SMILESCC(O)(c1ccc(F)cc1)c1cccc(C#N)c1
InChIInChI=1S/C15H12FNO/c1-15(18,12-5-7-14(16)8-6-12)13-4-2-3-11(9-13)10-17/h2-9,18H,1H3
InChIKeyPJEBLCBWXWKLSU-UHFFFAOYSA-N
XLogP2.95
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 105393988
3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481441
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774
3-[1-(3,5-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 105402704
3-(1-hydroxy-1-quinolin-6-ylethyl)benzonitrile
CID 115481316
3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 114346981
1-(4-fluorophenyl)-1-(3-propylphenyl)ethanol
CID 116542276
3-(2-sulfanylpropan-2-yl)benzonitrile
CID 91874176
4-[1-hydroxy-1-(3-propan-2-yloxyphenyl)ethyl]benzonitrile
CID 115481663
4-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481703
1-(4-fluorophenyl)-1-[3-(2-methylpropyl)phenyl]ethanol
CID 116542275
2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile (CID 115481471) is 3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile is CC(O)(c1ccc(F)cc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile?
The InChIKey is PJEBLCBWXWKLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO/c1-15(18,12-5-7-14(16)8-6-12)13-4-2-3-11(9-13)10-17/h2-9,18H,1H3.
What are the key properties of 3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile?
3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile has a molecular weight of 241.26 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 115481471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).