2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid

C16H13F3O2 — CID 114930793

IUPAC2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(F)cc1)Cc1c(F)cccc1F
InChIInChI=1S/C16H13F3O2/c17-12-6-4-10(5-7-12)8-11(16(20)21)9-13-14(18)2-1-3-15(13)19/h1-7,11H,8-9H2,(H,20,21)
InChIKeyIHDDWTXXTKHSAF-UHFFFAOYSA-N
MW294.27 g/mol
LogP3.59
Rot. Bonds5

About 2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid

2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 114930793) has the molecular formula C16H13F3O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
PubChem CID114930793
Molecular FormulaC16H13F3O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Name2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(F)cc1)Cc1c(F)cccc1F
InChIInChI=1S/C16H13F3O2/c17-12-6-4-10(5-7-12)8-11(16(20)21)9-13-14(18)2-1-3-15(13)19/h1-7,11H,8-9H2,(H,20,21)
InChIKeyIHDDWTXXTKHSAF-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)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-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 61495740
2-[(4-fluorophenyl)methyl]-3-(4-iodophenyl)propanoic acid
CID 65477236
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid
CID 114935323
2-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 107882988
2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299
2-[(4-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)propanoic acid
CID 79419262
2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793915
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
(2R)-2-[(2-chloro-6-fluorophenyl)methyl]butanoic acid
CID 42327538
2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid
CID 60794207

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid (CID 114930793) is 2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid is O=C(O)C(Cc1ccc(F)cc1)Cc1c(F)cccc1F.
What is the InChIKey of 2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is IHDDWTXXTKHSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2/c17-12-6-4-10(5-7-12)8-11(16(20)21)9-13-14(18)2-1-3-15(13)19/h1-7,11H,8-9H2,(H,20,21).
What are the key properties of 2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid?
2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 294.27 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 114930793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).