2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid

C11H8F3NO4 — CID 171871175

IUPAC2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid
SMILESN#CC(O)C(O)c1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H8F3NO4/c12-11(13,14)5-1-2-6(7(3-5)10(18)19)9(17)8(16)4-15/h1-3,8-9,16-17H,(H,18,19)
InChIKeyRXMZPYVDVIOQMC-UHFFFAOYSA-N
MW275.18 g/mol
LogP1.32
Rot. Bonds3

About 2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid

2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 171871175) has the molecular formula C11H8F3NO4 and a molecular weight of 275.18 g/mol. Its IUPAC name is 2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid
PubChem CID171871175
Molecular FormulaC11H8F3NO4
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Name2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid
SMILESN#CC(O)C(O)c1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H8F3NO4/c12-11(13,14)5-1-2-6(7(3-5)10(18)19)9(17)8(16)4-15/h1-3,8-9,16-17H,(H,18,19)
InChIKeyRXMZPYVDVIOQMC-UHFFFAOYSA-N
XLogP1.32
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 51.32
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

2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid
CID 170820821
2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid
CID 171862978
3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870881
3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid
CID 171870540
3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid
CID 171870836
4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878585
2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 63514147
2-(chloromethyl)-5-(trifluoromethyl)benzoic acid
CID 91883386
2-ethenyl-4-(trifluoromethyl)benzoic acid
CID 154659502
2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid
CID 171870534
2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 142428684
2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile
CID 71039254

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid (CID 171871175) is 2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid is N#CC(O)C(O)c1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is RXMZPYVDVIOQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4/c12-11(13,14)5-1-2-6(7(3-5)10(18)19)9(17)8(16)4-15/h1-3,8-9,16-17H,(H,18,19).
What are the key properties of 2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid?
2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 275.18 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171871175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).