2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide

C16H17F3N2O2 — CID 154420717

IUPAC2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O2/c1-11(2)15(23)21-10-9-20-14(22)8-5-12-3-6-13(7-4-12)16(17,18)19/h3-8H,1,9-10H2,2H3,(H,20,22)(H,21,23)/b8-5+
InChIKeySKUWSTXWRPTIDF-VMPITWQZSA-N
MW326.32 g/mol
LogP2.53
Rot. Bonds6

About 2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide

2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide (PubChem CID 154420717) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide
PubChem CID154420717
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O2/c1-11(2)15(23)21-10-9-20-14(22)8-5-12-3-6-13(7-4-12)16(17,18)19/h3-8H,1,9-10H2,2H3,(H,20,22)(H,21,23)/b8-5+
InChIKeySKUWSTXWRPTIDF-VMPITWQZSA-N
XLogP2.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1E)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-(trifluoromethyl)benzene
CID 145089374
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 111436137
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
(E)-3-(4-methylphenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 90244607
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 26594339
(E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932622
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
(E)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26594326
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
(E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 26594345
(E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734230

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide (CID 154420717) is 2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide is C=C(C)C(=O)NCCNC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide?
The InChIKey is SKUWSTXWRPTIDF-VMPITWQZSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-11(2)15(23)21-10-9-20-14(22)8-5-12-3-6-13(7-4-12)16(17,18)19/h3-8H,1,9-10H2,2H3,(H,20,22)(H,21,23)/b8-5+.
What are the key properties of 2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide?
2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide has a molecular weight of 326.32 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 154420717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).