1,1,1-trifluoro-N-hexa-1,5-dien-3-ylmethanesulfonamide

C7H10F3NO2S — CID 134875231

IUPAC1,1,1-trifluoro-N-hexa-1,5-dien-3-ylmethanesulfonamide
SMILESC=CCC(C=C)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO2S/c1-3-5-6(4-2)11-14(12,13)7(8,9)10/h3-4,6,11H,1-2,5H2
InChIKeyCSMXSRIOVVZWET-UHFFFAOYSA-N
MW229.22 g/mol
LogP1.56
Rot. Bonds5

About 1,1,1-trifluoro-N-hexa-1,5-dien-3-ylmethanesulfonamide

1,1,1-trifluoro-N-hexa-1,5-dien-3-ylmethanesulfonamide (PubChem CID 134875231) has the molecular formula C7H10F3NO2S and a molecular weight of 229.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-hexa-1,5-dien-3-ylmethanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-hexa-1,5-dien-3-ylmethanesulfonamide
PubChem CID134875231
Molecular FormulaC7H10F3NO2S
Molecular Weight229.22 g/mol
Exact Mass229.04
IUPAC Name1,1,1-trifluoro-N-hexa-1,5-dien-3-ylmethanesulfonamide
SMILESC=CCC(C=C)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO2S/c1-3-5-6(4-2)11-14(12,13)7(8,9)10/h3-4,6,11H,1-2,5H2
InChIKeyCSMXSRIOVVZWET-UHFFFAOYSA-N
XLogP1.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-N-hexa-1,5-dien-3-ylmethanesulfonamide 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 1,1,1-trifluoro-N-hexa-1,5-dien-3-ylmethanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-hexa-1,5-dien-3-ylmethanesulfonamide (CID 134875231) is 1,1,1-trifluoro-N-hexa-1,5-dien-3-ylmethanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-hexa-1,5-dien-3-ylmethanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-hexa-1,5-dien-3-ylmethanesulfonamide is C=CCC(C=C)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-hexa-1,5-dien-3-ylmethanesulfonamide?
The InChIKey is CSMXSRIOVVZWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2S/c1-3-5-6(4-2)11-14(12,13)7(8,9)10/h3-4,6,11H,1-2,5H2.
What are the key properties of 1,1,1-trifluoro-N-hexa-1,5-dien-3-ylmethanesulfonamide?
1,1,1-trifluoro-N-hexa-1,5-dien-3-ylmethanesulfonamide has a molecular weight of 229.22 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-hexa-1,5-dien-3-ylmethanesulfonamide is sourced from PubChem (CID 134875231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).