3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoic acid

C7H10F3NO2 — CID 103230616

IUPAC3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoic acid
SMILESC=CCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-2-3-11-4-5(6(12)13)7(8,9)10/h2,5,11H,1,3-4H2,(H,12,13)
InChIKeyKDEMOBHYJCNMQR-UHFFFAOYSA-N
MW197.16 g/mol
LogP1.03
Rot. Bonds5

About 3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoic acid (PubChem CID 103230616) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoic acid
PubChem CID103230616
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoic acid
SMILESC=CCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-2-3-11-4-5(6(12)13)7(8,9)10/h2,5,11H,1,3-4H2,(H,12,13)
InChIKeyKDEMOBHYJCNMQR-UHFFFAOYSA-N
XLogP1.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoic acid (CID 103230616) is 3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoic acid is C=CCNCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoic acid?
The InChIKey is KDEMOBHYJCNMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-2-3-11-4-5(6(12)13)7(8,9)10/h2,5,11H,1,3-4H2,(H,12,13).
What are the key properties of 3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoic acid has a molecular weight of 197.16 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoic acid is sourced from PubChem (CID 103230616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).