2-[(4-fluorophenyl)methyl]propanedioic acid

C10H9FO4 — CID 15120643

IUPAC2-[(4-fluorophenyl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C10H9FO4/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8H,5H2,(H,12,13)(H,14,15)
InChIKeyHRPSEODMBMFQQQ-UHFFFAOYSA-N
MW212.18 g/mol
LogP1.15
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl]propanedioic acid

2-[(4-fluorophenyl)methyl]propanedioic acid (PubChem CID 15120643) has the molecular formula C10H9FO4 and a molecular weight of 212.18 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]propanedioic acid
PubChem CID15120643
Molecular FormulaC10H9FO4
Molecular Weight212.18 g/mol
Exact Mass212.05
IUPAC Name2-[(4-fluorophenyl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C10H9FO4/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8H,5H2,(H,12,13)(H,14,15)
InChIKeyHRPSEODMBMFQQQ-UHFFFAOYSA-N
XLogP1.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 131857532
(2R)-3-(4-fluorophenyl)-2-phenylpropanoic acid
CID 795470
2-[(4-fluorophenyl)methyl]-3-(4-iodophenyl)propanoic acid
CID 65477236
2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299
3-(4-fluorophenyl)-2-isocyanatopropanoic acid
CID 22001975
2-(4-ethylphenyl)-3-(4-fluorophenyl)propanoic acid
CID 82093362
2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 114930793
(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
CID 162376814
2-[1-(4-fluorophenyl)propan-2-yl]butanedioic acid
CID 91127793
(2S)-2-azido-3-(4-fluorophenyl)propanoic acid
CID 59552594

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]propanedioic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]propanedioic acid (CID 15120643) is 2-[(4-fluorophenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]propanedioic acid is O=C(O)C(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]propanedioic acid?
The InChIKey is HRPSEODMBMFQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO4/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8H,5H2,(H,12,13)(H,14,15).
What are the key properties of 2-[(4-fluorophenyl)methyl]propanedioic acid?
2-[(4-fluorophenyl)methyl]propanedioic acid has a molecular weight of 212.18 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]propanedioic acid is sourced from PubChem (CID 15120643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).