4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid

C10H7F2NO4 — CID 171870810

IUPAC4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid
SMILESN#CC(O)C(O)c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C10H7F2NO4/c11-5-1-4(9(15)7(14)3-13)2-6(12)8(5)10(16)17/h1-2,7,9,14-15H,(H,16,17)
InChIKeyYLEQKAUYYIOLSR-UHFFFAOYSA-N
MW243.16 g/mol
LogP0.58
Rot. Bonds3

About 4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid

4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid (PubChem CID 171870810) has the molecular formula C10H7F2NO4 and a molecular weight of 243.16 g/mol. Its IUPAC name is 4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid
PubChem CID171870810
Molecular FormulaC10H7F2NO4
Molecular Weight243.16 g/mol
Exact Mass243.03
IUPAC Name4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid
SMILESN#CC(O)C(O)c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C10H7F2NO4/c11-5-1-4(9(15)7(14)3-13)2-6(12)8(5)10(16)17/h1-2,7,9,14-15H,(H,16,17)
InChIKeyYLEQKAUYYIOLSR-UHFFFAOYSA-N
XLogP0.58
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.16
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5,6-difluoro-3-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171869978
3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171870855
4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzoic acid
CID 171890797
4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid
CID 117308789
3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile
CID 171871434
2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid
CID 171870534
4-(4-cyano-3,5-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878096
3-(2-fluoro-4-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171869715
3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870525
5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid
CID 171871058
2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile
CID 171869993
2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
CID 170823796

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid?
The IUPAC name of 4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid (CID 171870810) is 4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid?
The canonical SMILES for 4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid is N#CC(O)C(O)c1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid?
The InChIKey is YLEQKAUYYIOLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO4/c11-5-1-4(9(15)7(14)3-13)2-6(12)8(5)10(16)17/h1-2,7,9,14-15H,(H,16,17).
What are the key properties of 4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid?
4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid has a molecular weight of 243.16 g/mol, XLogP of 0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid is sourced from PubChem (CID 171870810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).