N-(2-cyclohex-3-en-1-ylethyl)-1,1,1-trifluoromethanesulfonamide

C9H14F3NO2S — CID 71136950

IUPACN-(2-cyclohex-3-en-1-ylethyl)-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCCC1CC=CCC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO2S/c10-9(11,12)16(14,15)13-7-6-8-4-2-1-3-5-8/h1-2,8,13H,3-7H2
InChIKeySZVGBUPIGMAVRE-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.17
Rot. Bonds4

About N-(2-cyclohex-3-en-1-ylethyl)-1,1,1-trifluoromethanesulfonamide

N-(2-cyclohex-3-en-1-ylethyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 71136950) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is N-(2-cyclohex-3-en-1-ylethyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(2-cyclohex-3-en-1-ylethyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID71136950
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC NameN-(2-cyclohex-3-en-1-ylethyl)-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCCC1CC=CCC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO2S/c10-9(11,12)16(14,15)13-7-6-8-4-2-1-3-5-8/h1-2,8,13H,3-7H2
InChIKeySZVGBUPIGMAVRE-UHFFFAOYSA-N
XLogP2.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohex-3-en-1-ylethyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(2-cyclohex-3-en-1-ylethyl)-1,1,1-trifluoromethanesulfonamide (CID 71136950) is N-(2-cyclohex-3-en-1-ylethyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(2-cyclohex-3-en-1-ylethyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(2-cyclohex-3-en-1-ylethyl)-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NCCC1CC=CCC1)C(F)(F)F.
What is the InChIKey of N-(2-cyclohex-3-en-1-ylethyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is SZVGBUPIGMAVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c10-9(11,12)16(14,15)13-7-6-8-4-2-1-3-5-8/h1-2,8,13H,3-7H2.
What are the key properties of N-(2-cyclohex-3-en-1-ylethyl)-1,1,1-trifluoromethanesulfonamide?
N-(2-cyclohex-3-en-1-ylethyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 257.28 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohex-3-en-1-ylethyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 71136950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).