(E)-2-methyl-N-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide

C15H14F3NO — CID 3033651

IUPAC(E)-2-methyl-N-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide
SMILESC#CCNC(=O)/C(C)=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H14F3NO/c1-4-8-19-14(20)11(3)10(2)12-6-5-7-13(9-12)15(16,17)18/h1,5-7,9H,8H2,2-3H3,(H,19,20)/b11-10+
InChIKeyOYHDEIRBBIGPPP-ZHACJKMWSA-N
MW281.28 g/mol
LogP3.25
Rot. Bonds3

About (E)-2-methyl-N-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide

(E)-2-methyl-N-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 3033651) has the molecular formula C15H14F3NO and a molecular weight of 281.28 g/mol. Its IUPAC name is (E)-2-methyl-N-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-methyl-N-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID3033651
Molecular FormulaC15H14F3NO
Molecular Weight281.28 g/mol
Exact Mass281.10
IUPAC Name(E)-2-methyl-N-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide
SMILESC#CCNC(=O)/C(C)=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H14F3NO/c1-4-8-19-14(20)11(3)10(2)12-6-5-7-13(9-12)15(16,17)18/h1,5-7,9H,8H2,2-3H3,(H,19,20)/b11-10+
InChIKeyOYHDEIRBBIGPPP-ZHACJKMWSA-N
XLogP3.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-N-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of (E)-2-methyl-N-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide (CID 3033651) is (E)-2-methyl-N-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for (E)-2-methyl-N-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for (E)-2-methyl-N-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide is C#CCNC(=O)/C(C)=C(\C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-2-methyl-N-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is OYHDEIRBBIGPPP-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H14F3NO/c1-4-8-19-14(20)11(3)10(2)12-6-5-7-13(9-12)15(16,17)18/h1,5-7,9H,8H2,2-3H3,(H,19,20)/b11-10+.
What are the key properties of (E)-2-methyl-N-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
(E)-2-methyl-N-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 281.28 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-N-prop-2-ynyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 3033651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).