3-(3,4-difluorophenyl)-2-hydroxypropanenitrile

C9H7F2NO — CID 141475699

IUPAC3-(3,4-difluorophenyl)-2-hydroxypropanenitrile
SMILESN#CC(O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C9H7F2NO/c10-8-2-1-6(4-9(8)11)3-7(13)5-12/h1-2,4,7,13H,3H2
InChIKeyUAGNQDMHIOYIPI-UHFFFAOYSA-N
MW183.16 g/mol
LogP1.39
Rot. Bonds2

About 3-(3,4-difluorophenyl)-2-hydroxypropanenitrile

3-(3,4-difluorophenyl)-2-hydroxypropanenitrile (PubChem CID 141475699) has the molecular formula C9H7F2NO and a molecular weight of 183.16 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-2-hydroxypropanenitrile.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-2-hydroxypropanenitrile
PubChem CID141475699
Molecular FormulaC9H7F2NO
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name3-(3,4-difluorophenyl)-2-hydroxypropanenitrile
SMILESN#CC(O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C9H7F2NO/c10-8-2-1-6(4-9(8)11)3-7(13)5-12/h1-2,4,7,13H,3H2
InChIKeyUAGNQDMHIOYIPI-UHFFFAOYSA-N
XLogP1.39
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 51.39
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

3-(4-fluorophenyl)-2-hydroxypropanenitrile
CID 45090363
1-(3,4-difluorophenyl)pent-4-yn-2-ol
CID 115839997
1-(3,4-difluorophenyl)-4-methylpentane-2,3-diol
CID 103456481
1-(3,4-difluorophenyl)-3-methylbutane-2,3-diol
CID 103448967
3-(3,4-difluorophenyl)-1,1-dimethoxypropan-2-ol
CID 82919491
1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol
CID 103457159
1-(3,4-difluorophenyl)-3-pyridin-4-ylpropan-2-ol
CID 82919441
1-(3,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol
CID 82920814
3-(3,4-difluorophenyl)-2-fluoropropanoic acid
CID 81357959
1-(3,4-difluorophenyl)but-3-yn-2-amine
CID 104995733
(3,4-difluorophenyl)methanol
CID 522833
1-(2,4-difluorophenyl)-3-(3,4-difluorophenyl)propan-2-ol
CID 82920034

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-2-hydroxypropanenitrile?
The IUPAC name of 3-(3,4-difluorophenyl)-2-hydroxypropanenitrile (CID 141475699) is 3-(3,4-difluorophenyl)-2-hydroxypropanenitrile.
What is the SMILES notation for 3-(3,4-difluorophenyl)-2-hydroxypropanenitrile?
The canonical SMILES for 3-(3,4-difluorophenyl)-2-hydroxypropanenitrile is N#CC(O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-2-hydroxypropanenitrile?
The InChIKey is UAGNQDMHIOYIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO/c10-8-2-1-6(4-9(8)11)3-7(13)5-12/h1-2,4,7,13H,3H2.
What are the key properties of 3-(3,4-difluorophenyl)-2-hydroxypropanenitrile?
3-(3,4-difluorophenyl)-2-hydroxypropanenitrile has a molecular weight of 183.16 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-2-hydroxypropanenitrile is sourced from PubChem (CID 141475699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).