N-(2-ethylcyclohepta-2,6-dien-4-yn-1-yl)-1,1,1-trifluoromethanesulfonamide

C10H10F3NO2S — CID 163737414

IUPACN-(2-ethylcyclohepta-2,6-dien-4-yn-1-yl)-1,1,1-trifluoromethanesulfonamide
SMILESCCC1=CC#CC=CC1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H10F3NO2S/c1-2-8-6-4-3-5-7-9(8)14-17(15,16)10(11,12)13/h5-7,9,14H,2H2,1H3
InChIKeyLEVFMUPZGMAPLK-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.70
Rot. Bonds3

About N-(2-ethylcyclohepta-2,6-dien-4-yn-1-yl)-1,1,1-trifluoromethanesulfonamide

N-(2-ethylcyclohepta-2,6-dien-4-yn-1-yl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 163737414) has the molecular formula C10H10F3NO2S and a molecular weight of 265.26 g/mol. Its IUPAC name is N-(2-ethylcyclohepta-2,6-dien-4-yn-1-yl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(2-ethylcyclohepta-2,6-dien-4-yn-1-yl)-1,1,1-trifluoromethanesulfonamide
PubChem CID163737414
Molecular FormulaC10H10F3NO2S
Molecular Weight265.26 g/mol
Exact Mass265.04
IUPAC NameN-(2-ethylcyclohepta-2,6-dien-4-yn-1-yl)-1,1,1-trifluoromethanesulfonamide
SMILESCCC1=CC#CC=CC1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H10F3NO2S/c1-2-8-6-4-3-5-7-9(8)14-17(15,16)10(11,12)13/h5-7,9,14H,2H2,1H3
InChIKeyLEVFMUPZGMAPLK-UHFFFAOYSA-N
XLogP1.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylcyclohepta-2,6-dien-4-yn-1-yl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(2-ethylcyclohepta-2,6-dien-4-yn-1-yl)-1,1,1-trifluoromethanesulfonamide (CID 163737414) is N-(2-ethylcyclohepta-2,6-dien-4-yn-1-yl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(2-ethylcyclohepta-2,6-dien-4-yn-1-yl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(2-ethylcyclohepta-2,6-dien-4-yn-1-yl)-1,1,1-trifluoromethanesulfonamide is CCC1=CC#CC=CC1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(2-ethylcyclohepta-2,6-dien-4-yn-1-yl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is LEVFMUPZGMAPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2S/c1-2-8-6-4-3-5-7-9(8)14-17(15,16)10(11,12)13/h5-7,9,14H,2H2,1H3.
What are the key properties of N-(2-ethylcyclohepta-2,6-dien-4-yn-1-yl)-1,1,1-trifluoromethanesulfonamide?
N-(2-ethylcyclohepta-2,6-dien-4-yn-1-yl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 265.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylcyclohepta-2,6-dien-4-yn-1-yl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 163737414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).