3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile

C9H6ClF2NO — CID 23237848

IUPAC3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile
SMILESN#CC(O)C(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClF2NO/c10-7-3-1-6(2-4-7)9(11,12)8(14)5-13/h1-4,8,14H
InChIKeyDEFLNHDSBASVGC-UHFFFAOYSA-N
MW217.60 g/mol
LogP2.32
Rot. Bonds2

About 3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile

3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile (PubChem CID 23237848) has the molecular formula C9H6ClF2NO and a molecular weight of 217.60 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile
PubChem CID23237848
Molecular FormulaC9H6ClF2NO
Molecular Weight217.60 g/mol
Exact Mass217.01
IUPAC Name3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile
SMILESN#CC(O)C(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClF2NO/c10-7-3-1-6(2-4-7)9(11,12)8(14)5-13/h1-4,8,14H
InChIKeyDEFLNHDSBASVGC-UHFFFAOYSA-N
XLogP2.32
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.60
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Chlorophenyl)-2,2,2-trifluoroethanol
CID 260399
1-(4-Chlorophenyl)-3,3,3-trifluoropropan-1-ol
CID 61100888
(R)-(+)-4-Chloromandelonitrile
CID 9497658
3-(4-Chlorophenyl)-3-hydroxy-2-methylpropanenitrile
CID 12092601
2-(3-Chlorophenyl)-2-hydroxyacetonitrile
CID 13616588
3-(3-Chlorophenyl)-3-hydroxypropanenitrile
CID 13004554
2-((4-Chlorophenyl)(Hydroxy)Methyl)Acrylonitrile
CID 10397726
1-(4-Chlorophenyl)-2,2-difluoroethan-1-ol
CID 11074258
(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethan-1-ol
CID 11275842
2-(2-Chlorophenyl)-2-hydroxyacetonitrile
CID 9898936
3-(2-Chlorophenyl)-3-hydroxypropanenitrile
CID 11975498
1-(4-Chlorophenyl)propan-2-ol
CID 12499851

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile?
The IUPAC name of 3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile (CID 23237848) is 3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile?
The canonical SMILES for 3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile is N#CC(O)C(F)(F)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile?
The InChIKey is DEFLNHDSBASVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2NO/c10-7-3-1-6(2-4-7)9(11,12)8(14)5-13/h1-4,8,14H.
What are the key properties of 3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile?
3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile has a molecular weight of 217.60 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile is sourced from PubChem (CID 23237848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).