2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid

C10H11F2NO3 — CID 4549431

IUPAC2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid
SMILESNC(Cc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C10H11F2NO3/c11-10(12)16-7-3-1-6(2-4-7)5-8(13)9(14)15/h1-4,8,10H,5,13H2,(H,14,15)
InChIKeyITFQXKAULLPDSW-UHFFFAOYSA-N
MW231.20 g/mol
LogP1.24
Rot. Bonds5

About 2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid

2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid (PubChem CID 4549431) has the molecular formula C10H11F2NO3 and a molecular weight of 231.20 g/mol. Its IUPAC name is 2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid
PubChem CID4549431
Molecular FormulaC10H11F2NO3
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid
SMILESNC(Cc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C10H11F2NO3/c11-10(12)16-7-3-1-6(2-4-7)5-8(13)9(14)15/h1-4,8,10H,5,13H2,(H,14,15)
InChIKeyITFQXKAULLPDSW-UHFFFAOYSA-N
XLogP1.24
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid (CID 4549431) is 2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid is NC(Cc1ccc(OC(F)F)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid?
The InChIKey is ITFQXKAULLPDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO3/c11-10(12)16-7-3-1-6(2-4-7)5-8(13)9(14)15/h1-4,8,10H,5,13H2,(H,14,15).
What are the key properties of 2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid?
2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid has a molecular weight of 231.20 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 4549431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).