3-[(2-fluorophenyl)methylamino]propanoic acid

C10H12FNO2 — CID 2097945

IUPAC3-[(2-fluorophenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccccc1F
InChIInChI=1S/C10H12FNO2/c11-9-4-2-1-3-8(9)7-12-6-5-10(13)14/h1-4,12H,5-7H2,(H,13,14)
InChIKeyBCGASGNRAQZWAV-UHFFFAOYSA-N
MW197.21 g/mol
LogP1.39
Rot. Bonds5

About 3-[(2-fluorophenyl)methylamino]propanoic acid

3-[(2-fluorophenyl)methylamino]propanoic acid (PubChem CID 2097945) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylamino]propanoic acid
PubChem CID2097945
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Name3-[(2-fluorophenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccccc1F
InChIInChI=1S/C10H12FNO2/c11-9-4-2-1-3-8(9)7-12-6-5-10(13)14/h1-4,12H,5-7H2,(H,13,14)
InChIKeyBCGASGNRAQZWAV-UHFFFAOYSA-N
XLogP1.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(2-fluorophenyl)methylamino]propanoic acid (CID 2097945) is 3-[(2-fluorophenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methylamino]propanoic acid is O=C(O)CCNCc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methylamino]propanoic acid?
The InChIKey is BCGASGNRAQZWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2/c11-9-4-2-1-3-8(9)7-12-6-5-10(13)14/h1-4,12H,5-7H2,(H,13,14).
What are the key properties of 3-[(2-fluorophenyl)methylamino]propanoic acid?
3-[(2-fluorophenyl)methylamino]propanoic acid has a molecular weight of 197.21 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylamino]propanoic acid is sourced from PubChem (CID 2097945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).