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

C14H15F3N2O2 — CID 108934722

IUPAC3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]but-2-enamide
SMILESCC(C)=CC(=O)Nc1cccc(CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O2/c1-9(2)6-12(20)19-11-5-3-4-10(7-11)8-18-13(21)14(15,16)17/h3-7H,8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyNARIBLOEIHQHRU-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.77
Rot. Bonds4

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

3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]but-2-enamide (PubChem CID 108934722) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]but-2-enamide
PubChem CID108934722
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]but-2-enamide
SMILESCC(C)=CC(=O)Nc1cccc(CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O2/c1-9(2)6-12(20)19-11-5-3-4-10(7-11)8-18-13(21)14(15,16)17/h3-7H,8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyNARIBLOEIHQHRU-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)-3,4,4-trimethyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide
CID 108934750
N-[[3-[(2-cyclopentylideneacetyl)amino]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 108934742
N-[3-(ethylaminomethyl)phenyl]-3-methylbut-2-enamide
CID 43601289
3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]benzamide
CID 108934541
N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]propanamide
CID 108934568
4-oxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]pentanamide
CID 108934610
2,2,2-trifluoro-N-[[3-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]methyl]acetamide
CID 108934640
3-methyl-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide
CID 108933948
(E)-3-(4-methylphenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108934709
3-(3-methoxyphenyl)-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide
CID 108934666
2,2,2-trifluoro-N-[3-[(2-methylprop-2-enylamino)methyl]phenyl]acetamide
CID 114615567
N-[3-[(2,2-dimethylpropylamino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 61167213

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]but-2-enamide?
The IUPAC name of 3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]but-2-enamide (CID 108934722) is 3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]but-2-enamide is CC(C)=CC(=O)Nc1cccc(CNC(=O)C(F)(F)F)c1.
What is the InChIKey of 3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]but-2-enamide?
The InChIKey is NARIBLOEIHQHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-9(2)6-12(20)19-11-5-3-4-10(7-11)8-18-13(21)14(15,16)17/h3-7H,8H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]but-2-enamide?
3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]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-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]but-2-enamide is sourced from PubChem (CID 108934722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).