2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C13H14F3NO2 — CID 79277413

IUPAC2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2/c1-2-7-17(9-12(18)19)8-10-3-5-11(6-4-10)13(14,15)16/h2-6H,1,7-9H2,(H,18,19)
InChIKeyQRNFEHHJIMPFDP-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.78
Rot. Bonds6

About 2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 79277413) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID79277413
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2/c1-2-7-17(9-12(18)19)8-10-3-5-11(6-4-10)13(14,15)16/h2-6H,1,7-9H2,(H,18,19)
InChIKeyQRNFEHHJIMPFDP-UHFFFAOYSA-N
XLogP2.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic 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

N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 154621355
2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 79264072
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
CID 62231889
2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid
CID 79276072
4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565
2-[1,2-oxazol-4-ylmethyl(prop-2-enyl)amino]acetic acid
CID 79276600
N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 139171038
2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
CID 39243977
2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197079
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
2-[carboxymethyl-[(4-hydroxyphenyl)methyl]amino]acetic acid
CID 23422378
N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 90694637

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 79277413) is 2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is C=CCN(CC(=O)O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is QRNFEHHJIMPFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-2-7-17(9-12(18)19)8-10-3-5-11(6-4-10)13(14,15)16/h2-6H,1,7-9H2,(H,18,19).
What are the key properties of 2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 273.25 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 79277413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).