3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid

C13H11FN2O2 — CID 116833998

IUPAC3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid
SMILESO=C(O)CC(c1ccncn1)c1ccccc1F
InChIInChI=1S/C13H11FN2O2/c14-11-4-2-1-3-9(11)10(7-13(17)18)12-5-6-15-8-16-12/h1-6,8,10H,7H2,(H,17,18)
InChIKeyODMDEMSNWWLUPA-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.22
Rot. Bonds4

About 3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid

3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid (PubChem CID 116833998) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid
PubChem CID116833998
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid
SMILESO=C(O)CC(c1ccncn1)c1ccccc1F
InChIInChI=1S/C13H11FN2O2/c14-11-4-2-1-3-9(11)10(7-13(17)18)12-5-6-15-8-16-12/h1-6,8,10H,7H2,(H,17,18)
InChIKeyODMDEMSNWWLUPA-UHFFFAOYSA-N
XLogP2.22
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-pyrimidin-4-ylbutanoic acid
CID 82597054
3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid
CID 116833984
4-amino-3-pyrimidin-4-ylbutanoic acid
CID 66097677
3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid
CID 116833981
2-(2-fluorophenyl)butanedioic acid
CID 50990542
(3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid
CID 78955615
2-(2-fluorophenyl)-1-pyrimidin-4-ylethanol
CID 63987868
(3R)-4-amino-3-(2-fluorophenyl)butanoic acid
CID 55275306
(2S)-2-(2-fluorophenyl)-2-pyridin-2-ylethanamine
CID 39243625
3-(2-fluorophenyl)-3-(4-methyl-1,3-thiazol-2-yl)propanoic acid
CID 82026644
3-phenyl-2-pyrimidin-4-ylpropanoic acid
CID 104571562
3-(1,3-benzoxazol-6-yl)-3-pyrimidin-4-ylpropanoic acid
CID 116833992

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid?
The IUPAC name of 3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid (CID 116833998) is 3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid?
The canonical SMILES for 3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid is O=C(O)CC(c1ccncn1)c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid?
The InChIKey is ODMDEMSNWWLUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2/c14-11-4-2-1-3-9(11)10(7-13(17)18)12-5-6-15-8-16-12/h1-6,8,10H,7H2,(H,17,18).
What are the key properties of 3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid?
3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid has a molecular weight of 246.24 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid is sourced from PubChem (CID 116833998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).