N-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enamide

C6H6F3N2O2+ — CID 134859781

IUPACN-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enamide
SMILES[H]/[C+]=C/C(=O)NCNC(=O)C(F)(F)F
InChIInChI=1S/C6H5F3N2O2/c1-2-4(12)10-3-11-5(13)6(7,8)9/h1-2H,3H2,(H-,10,11,12,13)/p+1
InChIKeyGJYBHRQOJOKIDH-UHFFFAOYSA-O
MW195.12 g/mol
LogP-0.27
Rot. Bonds3

About N-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enamide

N-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enamide (PubChem CID 134859781) has the molecular formula C6H6F3N2O2+ and a molecular weight of 195.12 g/mol. Its IUPAC name is N-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enamide
PubChem CID134859781
Molecular FormulaC6H6F3N2O2+
Molecular Weight195.12 g/mol
Exact Mass195.04
IUPAC NameN-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enamide
SMILES[H]/[C+]=C/C(=O)NCNC(=O)C(F)(F)F
InChIInChI=1S/C6H5F3N2O2/c1-2-4(12)10-3-11-5(13)6(7,8)9/h1-2H,3H2,(H-,10,11,12,13)/p+1
InChIKeyGJYBHRQOJOKIDH-UHFFFAOYSA-O
XLogP-0.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.12
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 8041
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CID 168241
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CID 134841934
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CID 3017522
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CID 22568303
CID 22568303
CID 22568321
CID 22568321
CID 22568336
CID 22568336
CID 53439382
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CID 145809730
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CID 71671954
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CID 18317092
CID 18317092
CID 18472176
CID 18472176

Frequently Asked Questions

What is the IUPAC name of N-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enamide?
The IUPAC name of N-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enamide (CID 134859781) is N-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enamide.
What is the SMILES notation for N-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enamide?
The canonical SMILES for N-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enamide is [H]/[C+]=C/C(=O)NCNC(=O)C(F)(F)F.
What is the InChIKey of N-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enamide?
The InChIKey is GJYBHRQOJOKIDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H5F3N2O2/c1-2-4(12)10-3-11-5(13)6(7,8)9/h1-2H,3H2,(H-,10,11,12,13)/p+1.
What are the key properties of N-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enamide?
N-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enamide has a molecular weight of 195.12 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enamide is sourced from PubChem (CID 134859781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).