2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid

C11H11F4NO4 — CID 155543413

IUPAC2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(Cc1cccc(F)c1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H10FNO2.C2HF3O2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13;3-2(4,5)1(6)7/h1-4,8H,5,11H2,(H,12,13);(H,6,7)
InChIKeyYJMKUYSIGDQPOH-UHFFFAOYSA-N
MW297.20 g/mol
LogP1.41
Rot. Bonds3

About 2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid

2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 155543413) has the molecular formula C11H11F4NO4 and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID155543413
Molecular FormulaC11H11F4NO4
Molecular Weight297.20 g/mol
Exact Mass297.06
IUPAC Name2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(Cc1cccc(F)c1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H10FNO2.C2HF3O2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13;3-2(4,5)1(6)7/h1-4,8H,5,11H2,(H,12,13);(H,6,7)
InChIKeyYJMKUYSIGDQPOH-UHFFFAOYSA-N
XLogP1.41
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic 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

(2R)-2-amino-3-(3-fluorophenyl)propanoic acid;(2R)-3-(3-fluorophenyl)-2-hydroxypropanoic acid
CID 158153122
(2R)-2-amino-3-(3-fluorophenyl)propanamide
CID 102314592
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 135362369
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-[4-(3-fluorophenoxy)phenyl]propanoic acid
CID 146445500
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
benzyl (2S)-2-amino-3-(3-fluorophenyl)propanoate;hydrochloride
CID 90281947
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid (CID 155543413) is 2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid is NC(Cc1cccc(F)c1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YJMKUYSIGDQPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2.C2HF3O2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13;3-2(4,5)1(6)7/h1-4,8H,5,11H2,(H,12,13);(H,6,7).
What are the key properties of 2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid?
2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 297.20 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155543413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).