1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanone

C8H7F3O — CID 14932081

IUPAC1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanone
SMILESO=C(C1=CC=CCC1)C(F)(F)F
InChIInChI=1S/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-2,4H,3,5H2
InChIKeyTVPMHAWGCQPQSI-UHFFFAOYSA-N
MW176.14 g/mol
LogP2.39
Rot. Bonds1

About 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanone

1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanone (PubChem CID 14932081) has the molecular formula C8H7F3O and a molecular weight of 176.14 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanone
PubChem CID14932081
Molecular FormulaC8H7F3O
Molecular Weight176.14 g/mol
Exact Mass176.04
IUPAC Name1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanone
SMILESO=C(C1=CC=CCC1)C(F)(F)F
InChIInChI=1S/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-2,4H,3,5H2
InChIKeyTVPMHAWGCQPQSI-UHFFFAOYSA-N
XLogP2.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanone?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanone (CID 14932081) is 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanone?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanone is O=C(C1=CC=CCC1)C(F)(F)F.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanone?
The InChIKey is TVPMHAWGCQPQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-2,4H,3,5H2.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanone?
1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanone has a molecular weight of 176.14 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanone is sourced from PubChem (CID 14932081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).