2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide

C13H13F3N2O2 — CID 108933949

IUPAC2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(CNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2O2/c1-8(2)11(19)18-10-5-3-9(4-6-10)7-17-12(20)13(14,15)16/h3-6H,1,7H2,2H3,(H,17,20)(H,18,19)
InChIKeyXPBTVDNWSMNPHN-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.38
Rot. Bonds4

About 2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide

2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide (PubChem CID 108933949) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
PubChem CID108933949
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(CNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2O2/c1-8(2)11(19)18-10-5-3-9(4-6-10)7-17-12(20)13(14,15)16/h3-6H,1,7H2,2H3,(H,17,20)(H,18,19)
InChIKeyXPBTVDNWSMNPHN-UHFFFAOYSA-N
XLogP2.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108933950
2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933208
3-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
CID 108933613
3-methyl-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide
CID 108933948
2,2,2-trifluoro-N-[(4-propylphenyl)methyl]acetamide
CID 115190239
N-phenyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
CID 46915048
N-[[4-(dimethylamino)phenyl]methyl]-2,2,2-trifluoroacetamide
CID 62489903
[3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108928520
(E)-3-cyclopentyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 108933957
2,2,2-trifluoro-N-[[4-[[2-(4-methylphenoxy)acetyl]amino]phenyl]methyl]acetamide
CID 108933812
2,2,2-trifluoro-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 62728038
N-[(4-acetamidophenyl)methyl]-2-amino-2-methylpropanamide
CID 61267036

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide (CID 108933949) is 2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide is C=C(C)C(=O)Nc1ccc(CNC(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide?
The InChIKey is XPBTVDNWSMNPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-8(2)11(19)18-10-5-3-9(4-6-10)7-17-12(20)13(14,15)16/h3-6H,1,7H2,2H3,(H,17,20)(H,18,19).
What are the key properties of 2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide?
2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide has a molecular weight of 286.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 108933949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).