2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid

C14H16F3NO3 — CID 63690009

IUPAC2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCCCN(C=O)C(C)(C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-3-7-18(9-19)13(2,12(20)21)10-5-4-6-11(8-10)14(15,16)17/h4-6,8-9H,3,7H2,1-2H3,(H,20,21)
InChIKeyBPVLENSIZFIBHL-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.87
Rot. Bonds6

About 2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid

2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 63690009) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID63690009
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCCCN(C=O)C(C)(C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-3-7-18(9-19)13(2,12(20)21)10-5-4-6-11(8-10)14(15,16)17/h4-6,8-9H,3,7H2,1-2H3,(H,20,21)
InChIKeyBPVLENSIZFIBHL-UHFFFAOYSA-N
XLogP2.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]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-[formyl(propyl)amino]-2-(3-hydroxyphenyl)propanoic acid
CID 55232605
2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid
CID 63689460
2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid
CID 63689107
2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 113235778
2-[formyl(propyl)amino]-2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 63689105
2-propyl-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 63541225
2-[N-propyl-3-(trifluoromethyl)anilino]propanoic acid
CID 133150394
2-[ethyl(formyl)amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 63688513
N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzamide
CID 60655793
2-amino-2,3-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CID 115050963
2-[formyl(methyl)amino]-2-(3-hydroxyphenyl)propanoic acid
CID 63689636
2-[ethyl(formyl)amino]-2-(4-ethylphenyl)propanoic acid
CID 55232403

Frequently Asked Questions

What is the IUPAC name of 2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid (CID 63690009) is 2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid is CCCN(C=O)C(C)(C(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is BPVLENSIZFIBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-3-7-18(9-19)13(2,12(20)21)10-5-4-6-11(8-10)14(15,16)17/h4-6,8-9H,3,7H2,1-2H3,(H,20,21).
What are the key properties of 2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid?
2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 303.28 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 63690009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).