2-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C9H13F3N2O3 — CID 79279725

IUPAC2-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESC=CCNCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-2-3-13-4-7(15)14(5-8(16)17)6-9(10,11)12/h2,13H,1,3-6H2,(H,16,17)
InChIKeyUQGJHNUBIHLCFW-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.24
Rot. Bonds7

About 2-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79279725) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 2-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79279725
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name2-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESC=CCNCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-2-3-13-4-7(15)14(5-8(16)17)6-9(10,11)12/h2,13H,1,3-6H2,(H,16,17)
InChIKeyUQGJHNUBIHLCFW-UHFFFAOYSA-N
XLogP0.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79279725) is 2-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid is C=CCNCC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is UQGJHNUBIHLCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-2-3-13-4-7(15)14(5-8(16)17)6-9(10,11)12/h2,13H,1,3-6H2,(H,16,17).
What are the key properties of 2-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 254.21 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79279725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).