2-benzamido-2-(trifluoromethyl)hepta-4,6-dienoic acid

C15H14F3NO3 — CID 72733060

IUPAC2-benzamido-2-(trifluoromethyl)hepta-4,6-dienoic acid
SMILESC=CC=CCC(NC(=O)c1ccccc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C15H14F3NO3/c1-2-3-7-10-14(13(21)22,15(16,17)18)19-12(20)11-8-5-4-6-9-11/h2-9H,1,10H2,(H,19,20)(H,21,22)
InChIKeyMNYHWKMRNTYKTL-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.93
Rot. Bonds6

About 2-benzamido-2-(trifluoromethyl)hepta-4,6-dienoic acid

2-benzamido-2-(trifluoromethyl)hepta-4,6-dienoic acid (PubChem CID 72733060) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-benzamido-2-(trifluoromethyl)hepta-4,6-dienoic acid.

Molecular Properties

Compound Name2-benzamido-2-(trifluoromethyl)hepta-4,6-dienoic acid
PubChem CID72733060
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Name2-benzamido-2-(trifluoromethyl)hepta-4,6-dienoic acid
SMILESC=CC=CCC(NC(=O)c1ccccc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C15H14F3NO3/c1-2-3-7-10-14(13(21)22,15(16,17)18)19-12(20)11-8-5-4-6-9-11/h2-9H,1,10H2,(H,19,20)(H,21,22)
InChIKeyMNYHWKMRNTYKTL-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-2-(trifluoromethyl)hepta-4,6-dienoic acid?
The IUPAC name of 2-benzamido-2-(trifluoromethyl)hepta-4,6-dienoic acid (CID 72733060) is 2-benzamido-2-(trifluoromethyl)hepta-4,6-dienoic acid.
What is the SMILES notation for 2-benzamido-2-(trifluoromethyl)hepta-4,6-dienoic acid?
The canonical SMILES for 2-benzamido-2-(trifluoromethyl)hepta-4,6-dienoic acid is C=CC=CCC(NC(=O)c1ccccc1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-benzamido-2-(trifluoromethyl)hepta-4,6-dienoic acid?
The InChIKey is MNYHWKMRNTYKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c1-2-3-7-10-14(13(21)22,15(16,17)18)19-12(20)11-8-5-4-6-9-11/h2-9H,1,10H2,(H,19,20)(H,21,22).
What are the key properties of 2-benzamido-2-(trifluoromethyl)hepta-4,6-dienoic acid?
2-benzamido-2-(trifluoromethyl)hepta-4,6-dienoic acid has a molecular weight of 313.28 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-2-(trifluoromethyl)hepta-4,6-dienoic acid is sourced from PubChem (CID 72733060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).