2-[prop-2-enyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid

C9H13F3N2O3 — CID 79286083

IUPAC2-[prop-2-enyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCCC(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-2-5-14(6-7(15)16)8(17)13-4-3-9(10,11)12/h2H,1,3-6H2,(H,13,17)(H,15,16)
InChIKeyNQTXPOJMFXXHBC-UHFFFAOYSA-N
MW254.21 g/mol
LogP1.22
Rot. Bonds6

About 2-[prop-2-enyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid

2-[prop-2-enyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid (PubChem CID 79286083) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 2-[prop-2-enyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid
PubChem CID79286083
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name2-[prop-2-enyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCCC(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-2-5-14(6-7(15)16)8(17)13-4-3-9(10,11)12/h2H,1,3-6H2,(H,13,17)(H,15,16)
InChIKeyNQTXPOJMFXXHBC-UHFFFAOYSA-N
XLogP1.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 51.22
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-[Carboxymethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid
CID 55246706
2-[Ethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid
CID 63228050
2-[Propyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid
CID 63228095
2-[[2-Oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257874
2-[Butylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258224
2-[Propylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258387
2-[Prop-2-enylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258448
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

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[prop-2-enyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid (CID 79286083) is 2-[prop-2-enyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[prop-2-enyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[prop-2-enyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid is C=CCN(CC(=O)O)C(=O)NCCC(F)(F)F.
What is the InChIKey of 2-[prop-2-enyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid?
The InChIKey is NQTXPOJMFXXHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-2-5-14(6-7(15)16)8(17)13-4-3-9(10,11)12/h2H,1,3-6H2,(H,13,17)(H,15,16).
What are the key properties of 2-[prop-2-enyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid?
2-[prop-2-enyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid has a molecular weight of 254.21 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 79286083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).