3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile

C15H11ClFNO — CID 105393988

IUPAC3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile
SMILESCC(O)(c1cccc(C#N)c1)c1cc(F)ccc1Cl
InChIInChI=1S/C15H11ClFNO/c1-15(19,11-4-2-3-10(7-11)9-18)13-8-12(17)5-6-14(13)16/h2-8,19H,1H3
InChIKeyJKISNJKZELFLQH-UHFFFAOYSA-N
MW275.71 g/mol
LogP3.61
Rot. Bonds2

About 3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile

3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile (PubChem CID 105393988) has the molecular formula C15H11ClFNO and a molecular weight of 275.71 g/mol. Its IUPAC name is 3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile
PubChem CID105393988
Molecular FormulaC15H11ClFNO
Molecular Weight275.71 g/mol
Exact Mass275.05
IUPAC Name3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile
SMILESCC(O)(c1cccc(C#N)c1)c1cc(F)ccc1Cl
InChIInChI=1S/C15H11ClFNO/c1-15(19,11-4-2-3-10(7-11)9-18)13-8-12(17)5-6-14(13)16/h2-8,19H,1H3
InChIKeyJKISNJKZELFLQH-UHFFFAOYSA-N
XLogP3.61
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481471
3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481441
1-(3-chlorophenyl)-1-(2,5-difluorophenyl)ethanol
CID 62802085
1-(2-chloro-5-fluorophenyl)-1-(4-ethylphenyl)ethanol
CID 105393748
3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 114346981
3-[1-(3,5-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 105402704
3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile
CID 115481315
3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzonitrile
CID 46942663
4-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481703
1-(3-chlorophenyl)-1-(5-fluoro-2-methoxyphenyl)ethanol
CID 82771079
1-(2,5-difluorophenyl)-1-(3-methylphenyl)ethanol
CID 62801933
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile (CID 105393988) is 3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile is CC(O)(c1cccc(C#N)c1)c1cc(F)ccc1Cl.
What is the InChIKey of 3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile?
The InChIKey is JKISNJKZELFLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO/c1-15(19,11-4-2-3-10(7-11)9-18)13-8-12(17)5-6-14(13)16/h2-8,19H,1H3.
What are the key properties of 3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile?
3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile has a molecular weight of 275.71 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 105393988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).