(E)-3-phenyl-N-[(2Z,4Z)-1,1,1-trifluoro-2-methylhepta-2,4,6-trien-3-yl]prop-2-enamide

C17H16F3NO — CID 163899918

IUPAC(E)-3-phenyl-N-[(2Z,4Z)-1,1,1-trifluoro-2-methylhepta-2,4,6-trien-3-yl]prop-2-enamide
SMILESC=C/C=C\C(NC(=O)/C=C/c1ccccc1)=C(/C)C(F)(F)F
InChIInChI=1S/C17H16F3NO/c1-3-4-10-15(13(2)17(18,19)20)21-16(22)12-11-14-8-6-5-7-9-14/h3-12H,1H2,2H3,(H,21,22)/b10-4-,12-11+,15-13-
InChIKeyQIXDRBMJSWRACL-NKVSKQOUSA-N
MW307.32 g/mol
LogP4.39
Rot. Bonds5

About (E)-3-phenyl-N-[(2Z,4Z)-1,1,1-trifluoro-2-methylhepta-2,4,6-trien-3-yl]prop-2-enamide

(E)-3-phenyl-N-[(2Z,4Z)-1,1,1-trifluoro-2-methylhepta-2,4,6-trien-3-yl]prop-2-enamide (PubChem CID 163899918) has the molecular formula C17H16F3NO and a molecular weight of 307.32 g/mol. Its IUPAC name is (E)-3-phenyl-N-[(2Z,4Z)-1,1,1-trifluoro-2-methylhepta-2,4,6-trien-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[(2Z,4Z)-1,1,1-trifluoro-2-methylhepta-2,4,6-trien-3-yl]prop-2-enamide
PubChem CID163899918
Molecular FormulaC17H16F3NO
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name(E)-3-phenyl-N-[(2Z,4Z)-1,1,1-trifluoro-2-methylhepta-2,4,6-trien-3-yl]prop-2-enamide
SMILESC=C/C=C\C(NC(=O)/C=C/c1ccccc1)=C(/C)C(F)(F)F
InChIInChI=1S/C17H16F3NO/c1-3-4-10-15(13(2)17(18,19)20)21-16(22)12-11-14-8-6-5-7-9-14/h3-12H,1H2,2H3,(H,21,22)/b10-4-,12-11+,15-13-
InChIKeyQIXDRBMJSWRACL-NKVSKQOUSA-N
XLogP4.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[(2Z,4Z)-1,1,1-trifluoro-2-methylhepta-2,4,6-trien-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[(2Z,4Z)-1,1,1-trifluoro-2-methylhepta-2,4,6-trien-3-yl]prop-2-enamide (CID 163899918) is (E)-3-phenyl-N-[(2Z,4Z)-1,1,1-trifluoro-2-methylhepta-2,4,6-trien-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[(2Z,4Z)-1,1,1-trifluoro-2-methylhepta-2,4,6-trien-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[(2Z,4Z)-1,1,1-trifluoro-2-methylhepta-2,4,6-trien-3-yl]prop-2-enamide is C=C/C=C\C(NC(=O)/C=C/c1ccccc1)=C(/C)C(F)(F)F.
What is the InChIKey of (E)-3-phenyl-N-[(2Z,4Z)-1,1,1-trifluoro-2-methylhepta-2,4,6-trien-3-yl]prop-2-enamide?
The InChIKey is QIXDRBMJSWRACL-NKVSKQOUSA-N. The full InChI is InChI=1S/C17H16F3NO/c1-3-4-10-15(13(2)17(18,19)20)21-16(22)12-11-14-8-6-5-7-9-14/h3-12H,1H2,2H3,(H,21,22)/b10-4-,12-11+,15-13-.
What are the key properties of (E)-3-phenyl-N-[(2Z,4Z)-1,1,1-trifluoro-2-methylhepta-2,4,6-trien-3-yl]prop-2-enamide?
(E)-3-phenyl-N-[(2Z,4Z)-1,1,1-trifluoro-2-methylhepta-2,4,6-trien-3-yl]prop-2-enamide has a molecular weight of 307.32 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[(2Z,4Z)-1,1,1-trifluoro-2-methylhepta-2,4,6-trien-3-yl]prop-2-enamide is sourced from PubChem (CID 163899918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).