3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid

C13H10BrFN2O2 — CID 104606821

IUPAC3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1)c1ncc(F)cn1
InChIInChI=1S/C13H10BrFN2O2/c14-9-3-1-8(2-4-9)5-11(13(18)19)12-16-6-10(15)7-17-12/h1-4,6-7,11H,5H2,(H,18,19)
InChIKeyARJJJHYDJKQHTM-UHFFFAOYSA-N
MW325.14 g/mol
LogP2.79
Rot. Bonds4

About 3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid

3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid (PubChem CID 104606821) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid
PubChem CID104606821
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC Name3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1)c1ncc(F)cn1
InChIInChI=1S/C13H10BrFN2O2/c14-9-3-1-8(2-4-9)5-11(13(18)19)12-16-6-10(15)7-17-12/h1-4,6-7,11H,5H2,(H,18,19)
InChIKeyARJJJHYDJKQHTM-UHFFFAOYSA-N
XLogP2.79
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic 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

2-(5-fluoropyrimidin-2-yl)-3-(4-methoxyphenyl)propanoic acid
CID 104606826
2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid
CID 104573110
3-(4-bromophenyl)-2-(4-fluorophenyl)propanoic acid
CID 79434042
2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(4-fluorophenyl)propanoic acid
CID 107000017
2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid
CID 105404805
2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid
CID 105368877
3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid
CID 104573212
3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid
CID 104572581
3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid
CID 114223536
3-(4-fluorophenyl)-2-(5-methyl-2-pyridinyl)propanoic acid
CID 104572984
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
3-(4-bromophenyl)-2-(3-methoxy-2-pyridinyl)propanoic acid
CID 104572566

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid (CID 104606821) is 3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid is O=C(O)C(Cc1ccc(Br)cc1)c1ncc(F)cn1.
What is the InChIKey of 3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid?
The InChIKey is ARJJJHYDJKQHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c14-9-3-1-8(2-4-9)5-11(13(18)19)12-16-6-10(15)7-17-12/h1-4,6-7,11H,5H2,(H,18,19).
What are the key properties of 3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid?
3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid has a molecular weight of 325.14 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid is sourced from PubChem (CID 104606821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).