3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide

C14H15F3N2O2 — CID 108934336

IUPAC3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide
SMILESCC(C)=CC(=O)NCc1ccccc1NC(=O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c1-9(2)7-12(20)18-8-10-5-3-4-6-11(10)19-13(21)14(15,16)17/h3-7H,8H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyDOZOMIHSCWVVPS-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.77
Rot. Bonds4

About 3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide

3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide (PubChem CID 108934336) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide
PubChem CID108934336
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide
SMILESCC(C)=CC(=O)NCc1ccccc1NC(=O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c1-9(2)7-12(20)18-8-10-5-3-4-6-11(10)19-13(21)14(15,16)17/h3-7H,8H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyDOZOMIHSCWVVPS-UHFFFAOYSA-N
XLogP2.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.77
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

(E)-3,4-dimethyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]pent-2-enamide
CID 108934362
(E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide
CID 108934358
3-methyl-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide
CID 108933948
(E)-3-cyclohexyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108934348
(E)-4-methyl-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide
CID 108934341
(E)-4,4-dimethyl-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide
CID 108934343
N-[(2-chlorophenyl)methyl]-3-methylbut-2-enamide
CID 51072646
N-[2-[[[2-(4-bromophenyl)acetyl]amino]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 108934266
3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]benzamide
CID 108934154
N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]thiophene-2-carboxamide
CID 108934166
N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]pyridine-2-carboxamide
CID 108934218
3-hydroxy-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]benzamide
CID 108934226

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide?
The IUPAC name of 3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide (CID 108934336) is 3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide is CC(C)=CC(=O)NCc1ccccc1NC(=O)C(F)(F)F.
What is the InChIKey of 3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide?
The InChIKey is DOZOMIHSCWVVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-9(2)7-12(20)18-8-10-5-3-4-6-11(10)19-13(21)14(15,16)17/h3-7H,8H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of 3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide?
3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide has a molecular weight of 300.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide is sourced from PubChem (CID 108934336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).