1,1,1-trifluoro-N-hexa-1,5-dien-3-yl-N-(2-phenylethynyl)methanesulfonamide

C15H14F3NO2S — CID 134922829

IUPAC1,1,1-trifluoro-N-hexa-1,5-dien-3-yl-N-(2-phenylethynyl)methanesulfonamide
SMILESC=CCC(C=C)N(C#Cc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H14F3NO2S/c1-3-8-14(4-2)19(22(20,21)15(16,17)18)12-11-13-9-6-5-7-10-13/h3-7,9-10,14H,1-2,8H2
InChIKeyGZCVGFMPKLQRDT-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.28
Rot. Bonds5

About 1,1,1-trifluoro-N-hexa-1,5-dien-3-yl-N-(2-phenylethynyl)methanesulfonamide

1,1,1-trifluoro-N-hexa-1,5-dien-3-yl-N-(2-phenylethynyl)methanesulfonamide (PubChem CID 134922829) has the molecular formula C15H14F3NO2S and a molecular weight of 329.34 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-hexa-1,5-dien-3-yl-N-(2-phenylethynyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-hexa-1,5-dien-3-yl-N-(2-phenylethynyl)methanesulfonamide
PubChem CID134922829
Molecular FormulaC15H14F3NO2S
Molecular Weight329.34 g/mol
Exact Mass329.07
IUPAC Name1,1,1-trifluoro-N-hexa-1,5-dien-3-yl-N-(2-phenylethynyl)methanesulfonamide
SMILESC=CCC(C=C)N(C#Cc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H14F3NO2S/c1-3-8-14(4-2)19(22(20,21)15(16,17)18)12-11-13-9-6-5-7-10-13/h3-7,9-10,14H,1-2,8H2
InChIKeyGZCVGFMPKLQRDT-UHFFFAOYSA-N
XLogP3.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-hexa-1,5-dien-3-yl-N-(2-phenylethynyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-hexa-1,5-dien-3-yl-N-(2-phenylethynyl)methanesulfonamide (CID 134922829) is 1,1,1-trifluoro-N-hexa-1,5-dien-3-yl-N-(2-phenylethynyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-hexa-1,5-dien-3-yl-N-(2-phenylethynyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-hexa-1,5-dien-3-yl-N-(2-phenylethynyl)methanesulfonamide is C=CCC(C=C)N(C#Cc1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-hexa-1,5-dien-3-yl-N-(2-phenylethynyl)methanesulfonamide?
The InChIKey is GZCVGFMPKLQRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2S/c1-3-8-14(4-2)19(22(20,21)15(16,17)18)12-11-13-9-6-5-7-10-13/h3-7,9-10,14H,1-2,8H2.
What are the key properties of 1,1,1-trifluoro-N-hexa-1,5-dien-3-yl-N-(2-phenylethynyl)methanesulfonamide?
1,1,1-trifluoro-N-hexa-1,5-dien-3-yl-N-(2-phenylethynyl)methanesulfonamide has a molecular weight of 329.34 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 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-yl-N-(2-phenylethynyl)methanesulfonamide is sourced from PubChem (CID 134922829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).