3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid

C11H10FNO4 — CID 170824371

IUPAC3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid
SMILESN#CCc1ccc(C(O)C(O)C(=O)O)cc1F
InChIInChI=1S/C11H10FNO4/c12-8-5-7(2-1-6(8)3-4-13)9(14)10(15)11(16)17/h1-2,5,9-10,14-15H,3H2,(H,16,17)
InChIKeySYGQQJYIXBHAEZ-UHFFFAOYSA-N
MW239.20 g/mol
LogP0.37
Rot. Bonds4

About 3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid

3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid (PubChem CID 170824371) has the molecular formula C11H10FNO4 and a molecular weight of 239.20 g/mol. Its IUPAC name is 3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid
PubChem CID170824371
Molecular FormulaC11H10FNO4
Molecular Weight239.20 g/mol
Exact Mass239.06
IUPAC Name3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid
SMILESN#CCc1ccc(C(O)C(O)C(=O)O)cc1F
InChIInChI=1S/C11H10FNO4/c12-8-5-7(2-1-6(8)3-4-13)9(14)10(15)11(16)17/h1-2,5,9-10,14-15H,3H2,(H,16,17)
InChIKeySYGQQJYIXBHAEZ-UHFFFAOYSA-N
XLogP0.37
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823998
ethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoate
CID 171866510
3-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823555
5-(2-carboxy-1,2-dihydroxyethyl)-2-fluorobenzoic acid
CID 170824217
2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
CID 170823796
3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170824657
3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823794
3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid
CID 170823995
2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid
CID 171874634
3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170823809
3-(2-fluoro-4-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170823466
4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide
CID 170473438

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid (CID 170824371) is 3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid is N#CCc1ccc(C(O)C(O)C(=O)O)cc1F.
What is the InChIKey of 3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid?
The InChIKey is SYGQQJYIXBHAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO4/c12-8-5-7(2-1-6(8)3-4-13)9(14)10(15)11(16)17/h1-2,5,9-10,14-15H,3H2,(H,16,17).
What are the key properties of 3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid?
3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid has a molecular weight of 239.20 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170824371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).