4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid

C12H10F3NO4 — CID 171878585

IUPAC4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
SMILESN#Cc1ccc(C(F)(F)F)cc1C(O)C(O)CC(=O)O
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)7-2-1-6(5-16)8(3-7)11(20)9(17)4-10(18)19/h1-3,9,11,17,20H,4H2,(H,18,19)
InChIKeyKUTGWVSQQDXRKI-UHFFFAOYSA-N
MW289.21 g/mol
LogP1.45
Rot. Bonds4

About 4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid

4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid (PubChem CID 171878585) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is 4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
PubChem CID171878585
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
SMILESN#Cc1ccc(C(F)(F)F)cc1C(O)C(O)CC(=O)O
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)7-2-1-6(5-16)8(3-7)11(20)9(17)4-10(18)19/h1-3,9,11,17,20H,4H2,(H,18,19)
InChIKeyKUTGWVSQQDXRKI-UHFFFAOYSA-N
XLogP1.45
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile
CID 171860892
4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877657
4-(5-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877710
4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878097
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885751
4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877711
4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877807
N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883958
2-[2-cyano-5-(trifluoromethyl)phenyl]-2-piperidin-4-ylacetic acid
CID 87196886
3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butanoic acid
CID 171878081
4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878329
4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877695

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid (CID 171878585) is 4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid is N#Cc1ccc(C(F)(F)F)cc1C(O)C(O)CC(=O)O.
What is the InChIKey of 4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid?
The InChIKey is KUTGWVSQQDXRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c13-12(14,15)7-2-1-6(5-16)8(3-7)11(20)9(17)4-10(18)19/h1-3,9,11,17,20H,4H2,(H,18,19).
What are the key properties of 4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid?
4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid has a molecular weight of 289.21 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).