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

C8H11F3N2O3 — CID 79258448

IUPAC2-[prop-2-enylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESC=CCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H11F3N2O3/c1-2-3-12-7(16)13(4-6(14)15)5-8(9,10)11/h2H,1,3-5H2,(H,12,16)(H,14,15)
InChIKeyBDNWXYSGLSRFFD-UHFFFAOYSA-N
MW240.18 g/mol
LogP0.83
Rot. Bonds5

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

2-[prop-2-enylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258448) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is 2-[prop-2-enylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258448
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Name2-[prop-2-enylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESC=CCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H11F3N2O3/c1-2-3-12-7(16)13(4-6(14)15)5-8(9,10)11/h2H,1,3-5H2,(H,12,16)(H,14,15)
InChIKeyBDNWXYSGLSRFFD-UHFFFAOYSA-N
XLogP0.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[[Carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium
CID 173428596
2-[[Bis(prop-2-enylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 53724562
2-[[2-Oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257874
2-[Bis(prop-2-enyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258449
2-[[2-Oxo-2-(prop-2-enylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258860
2-[Prop-2-enyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]acetic acid
CID 79264796
2-[[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]-prop-2-enylamino]acetic acid
CID 79275747
2-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid
CID 79276058
2-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid
CID 79276248
2-[Prop-2-enyl-[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 79276946
2-[[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-prop-2-enylamino]acetic acid
CID 79277069
2-[Prop-2-enyl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 79277444

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[prop-2-enylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258448) is 2-[prop-2-enylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[prop-2-enylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[prop-2-enylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is C=CCNC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[prop-2-enylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is BDNWXYSGLSRFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O3/c1-2-3-12-7(16)13(4-6(14)15)5-8(9,10)11/h2H,1,3-5H2,(H,12,16)(H,14,15).
What are the key properties of 2-[prop-2-enylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[prop-2-enylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 240.18 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).