3,3,3-trifluoro-N-(5-formyl-6-methylcyclohexa-1,3-dien-1-yl)propanamide

C11H12F3NO2 — CID 89232751

IUPAC3,3,3-trifluoro-N-(5-formyl-6-methylcyclohexa-1,3-dien-1-yl)propanamide
SMILESCC1C(NC(=O)CC(F)(F)F)=CC=CC1C=O
InChIInChI=1S/C11H12F3NO2/c1-7-8(6-16)3-2-4-9(7)15-10(17)5-11(12,13)14/h2-4,6-8H,5H2,1H3,(H,15,17)
InChIKeyOFCSQWFYJRYVGO-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.96
Rot. Bonds3

About 3,3,3-trifluoro-N-(5-formyl-6-methylcyclohexa-1,3-dien-1-yl)propanamide

3,3,3-trifluoro-N-(5-formyl-6-methylcyclohexa-1,3-dien-1-yl)propanamide (PubChem CID 89232751) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(5-formyl-6-methylcyclohexa-1,3-dien-1-yl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(5-formyl-6-methylcyclohexa-1,3-dien-1-yl)propanamide
PubChem CID89232751
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name3,3,3-trifluoro-N-(5-formyl-6-methylcyclohexa-1,3-dien-1-yl)propanamide
SMILESCC1C(NC(=O)CC(F)(F)F)=CC=CC1C=O
InChIInChI=1S/C11H12F3NO2/c1-7-8(6-16)3-2-4-9(7)15-10(17)5-11(12,13)14/h2-4,6-8H,5H2,1H3,(H,15,17)
InChIKeyOFCSQWFYJRYVGO-UHFFFAOYSA-N
XLogP1.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-(5-formyl-6-methylcyclohexa-1,3-dien-1-yl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-(5-formyl-6-methylcyclohexa-1,3-dien-1-yl)propanamide (CID 89232751) is 3,3,3-trifluoro-N-(5-formyl-6-methylcyclohexa-1,3-dien-1-yl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-(5-formyl-6-methylcyclohexa-1,3-dien-1-yl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-(5-formyl-6-methylcyclohexa-1,3-dien-1-yl)propanamide is CC1C(NC(=O)CC(F)(F)F)=CC=CC1C=O.
What is the InChIKey of 3,3,3-trifluoro-N-(5-formyl-6-methylcyclohexa-1,3-dien-1-yl)propanamide?
The InChIKey is OFCSQWFYJRYVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-7-8(6-16)3-2-4-9(7)15-10(17)5-11(12,13)14/h2-4,6-8H,5H2,1H3,(H,15,17).
What are the key properties of 3,3,3-trifluoro-N-(5-formyl-6-methylcyclohexa-1,3-dien-1-yl)propanamide?
3,3,3-trifluoro-N-(5-formyl-6-methylcyclohexa-1,3-dien-1-yl)propanamide has a molecular weight of 247.22 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-(5-formyl-6-methylcyclohexa-1,3-dien-1-yl)propanamide is sourced from PubChem (CID 89232751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).