3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid

C10H8FNO4 — CID 170823998

IUPAC3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid
SMILESN#Cc1ccc(C(O)C(O)C(=O)O)cc1F
InChIInChI=1S/C10H8FNO4/c11-7-3-5(1-2-6(7)4-12)8(13)9(14)10(15)16/h1-3,8-9,13-14H,(H,15,16)
InChIKeyDGAHERDANDDJKN-UHFFFAOYSA-N
MW225.18 g/mol
LogP0.18
Rot. Bonds3

About 3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid

3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid (PubChem CID 170823998) has the molecular formula C10H8FNO4 and a molecular weight of 225.18 g/mol. Its IUPAC name is 3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid
PubChem CID170823998
Molecular FormulaC10H8FNO4
Molecular Weight225.18 g/mol
Exact Mass225.04
IUPAC Name3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid
SMILESN#Cc1ccc(C(O)C(O)C(=O)O)cc1F
InChIInChI=1S/C10H8FNO4/c11-7-3-5(1-2-6(7)4-12)8(13)9(14)10(15)16/h1-3,8-9,13-14H,(H,15,16)
InChIKeyDGAHERDANDDJKN-UHFFFAOYSA-N
XLogP0.18
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid
CID 170823995
2-amino-2-(4-cyano-3-fluorophenyl)acetic acid
CID 55297389
3-(2-cyano-5-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170824004
3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid
CID 170824371
3-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823555
methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171864069
5-(2-carboxy-1,2-dihydroxyethyl)-2-fluorobenzoic acid
CID 170824217
2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
CID 170823796
4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile
CID 131168219
2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile
CID 18009111
2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
2-fluoro-4-[hydroxy(pyridin-4-yl)methyl]benzonitrile
CID 156870865

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid (CID 170823998) is 3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid is N#Cc1ccc(C(O)C(O)C(=O)O)cc1F.
What is the InChIKey of 3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid?
The InChIKey is DGAHERDANDDJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO4/c11-7-3-5(1-2-6(7)4-12)8(13)9(14)10(15)16/h1-3,8-9,13-14H,(H,15,16).
What are the key properties of 3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid?
3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid has a molecular weight of 225.18 g/mol, XLogP of 0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170823998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).