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

C8H12F2N2O3 — CID 115408164

IUPAC2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCC(F)F
InChIInChI=1S/C8H12F2N2O3/c1-2-3-12(5-7(13)14)8(15)11-4-6(9)10/h2,6H,1,3-5H2,(H,11,15)(H,13,14)
InChIKeyAXTKSJIAVZZYIW-UHFFFAOYSA-N
MW222.19 g/mol
LogP0.53
Rot. Bonds6

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

2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid (PubChem CID 115408164) has the molecular formula C8H12F2N2O3 and a molecular weight of 222.19 g/mol. Its IUPAC name is 2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid
PubChem CID115408164
Molecular FormulaC8H12F2N2O3
Molecular Weight222.19 g/mol
Exact Mass222.08
IUPAC Name2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCC(F)F
InChIInChI=1S/C8H12F2N2O3/c1-2-3-12(5-7(13)14)8(15)11-4-6(9)10/h2,6H,1,3-5H2,(H,11,15)(H,13,14)
InChIKeyAXTKSJIAVZZYIW-UHFFFAOYSA-N
XLogP0.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 50.53
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

2-[(2-amino-2-oxoethyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79275995
2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79286173
2-[pentan-3-ylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79276869
2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277072
2-[4-methoxybutylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79275399
2-[dicyclopropylmethylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79276507
2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl-prop-2-enylamino]acetic acid
CID 113407994
2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276797
2-[prop-2-enoyl(prop-2-enyl)amino]acetic acid
CID 79256407
2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 79285251
2-[prop-2-enyl(1,3-thiazol-2-ylmethylcarbamoyl)amino]acetic acid
CID 79276375
2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 79285118

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid?
The IUPAC name of 2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid (CID 115408164) is 2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid.
What is the SMILES notation for 2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid?
The canonical SMILES for 2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid is C=CCN(CC(=O)O)C(=O)NCC(F)F.
What is the InChIKey of 2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid?
The InChIKey is AXTKSJIAVZZYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O3/c1-2-3-12(5-7(13)14)8(15)11-4-6(9)10/h2,6H,1,3-5H2,(H,11,15)(H,13,14).
What are the key properties of 2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid?
2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid has a molecular weight of 222.19 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid is sourced from PubChem (CID 115408164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).