4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid

C11H9F2NO4 — CID 171878097

IUPAC4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid
SMILESN#Cc1cc(F)c(F)cc1C(O)C(O)CC(=O)O
InChIInChI=1S/C11H9F2NO4/c12-7-1-5(4-14)6(2-8(7)13)11(18)9(15)3-10(16)17/h1-2,9,11,15,18H,3H2,(H,16,17)
InChIKeyPNWOYIYTOKGEJF-UHFFFAOYSA-N
MW257.19 g/mol
LogP0.71
Rot. Bonds4

About 4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid

4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171878097) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is 4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid
PubChem CID171878097
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Name4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid
SMILESN#Cc1cc(F)c(F)cc1C(O)C(O)CC(=O)O
InChIInChI=1S/C11H9F2NO4/c12-7-1-5(4-14)6(2-8(7)13)11(18)9(15)3-10(16)17/h1-2,9,11,15,18H,3H2,(H,16,17)
InChIKeyPNWOYIYTOKGEJF-UHFFFAOYSA-N
XLogP0.71
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877710
4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877711
4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877657
4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878585
S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876306
4-(4-cyano-3,5-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878096
tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885263
4-(2,5-difluoro-4-formylphenyl)-3,4-dihydroxybutanoic acid
CID 171878026
4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877807
4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877695
4-(2,3-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171877250
4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanamide
CID 171899210

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid (CID 171878097) is 4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid is N#Cc1cc(F)c(F)cc1C(O)C(O)CC(=O)O.
What is the InChIKey of 4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is PNWOYIYTOKGEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4/c12-7-1-5(4-14)6(2-8(7)13)11(18)9(15)3-10(16)17/h1-2,9,11,15,18H,3H2,(H,16,17).
What are the key properties of 4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid?
4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 257.19 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).