2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid

C9H13F3N2O3 — CID 79276058

IUPAC2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-3-4-14(5-7(15)16)8(17)13(2)6-9(10,11)12/h3H,1,4-6H2,2H3,(H,15,16)
InChIKeyCFOKYCWAWRSZAB-UHFFFAOYSA-N
MW254.21 g/mol
LogP1.17
Rot. Bonds5

About 2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid

2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid (PubChem CID 79276058) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid
PubChem CID79276058
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-3-4-14(5-7(15)16)8(17)13(2)6-9(10,11)12/h3H,1,4-6H2,2H3,(H,15,16)
InChIKeyCFOKYCWAWRSZAB-UHFFFAOYSA-N
XLogP1.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]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

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid (CID 79276058) is 2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)N(C)CC(F)(F)F.
What is the InChIKey of 2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid?
The InChIKey is CFOKYCWAWRSZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-3-4-14(5-7(15)16)8(17)13(2)6-9(10,11)12/h3H,1,4-6H2,2H3,(H,15,16).
What are the key properties of 2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid?
2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid has a molecular weight of 254.21 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79276058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).