N-(cyclohex-2-en-1-ylmethyl)-1,1,1-trifluoromethanesulfonamide

C8H12F3NO2S — CID 71042682

IUPACN-(cyclohex-2-en-1-ylmethyl)-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCC1C=CCCC1)C(F)(F)F
InChIInChI=1S/C8H12F3NO2S/c9-8(10,11)15(13,14)12-6-7-4-2-1-3-5-7/h2,4,7,12H,1,3,5-6H2
InChIKeyNDNNEMDHUKNBKQ-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.78
Rot. Bonds3

About N-(cyclohex-2-en-1-ylmethyl)-1,1,1-trifluoromethanesulfonamide

N-(cyclohex-2-en-1-ylmethyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 71042682) has the molecular formula C8H12F3NO2S and a molecular weight of 243.25 g/mol. Its IUPAC name is N-(cyclohex-2-en-1-ylmethyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(cyclohex-2-en-1-ylmethyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID71042682
Molecular FormulaC8H12F3NO2S
Molecular Weight243.25 g/mol
Exact Mass243.05
IUPAC NameN-(cyclohex-2-en-1-ylmethyl)-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCC1C=CCCC1)C(F)(F)F
InChIInChI=1S/C8H12F3NO2S/c9-8(10,11)15(13,14)12-6-7-4-2-1-3-5-7/h2,4,7,12H,1,3,5-6H2
InChIKeyNDNNEMDHUKNBKQ-UHFFFAOYSA-N
XLogP1.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.78
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-(cyclohex-2-en-1-ylmethyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(cyclohex-2-en-1-ylmethyl)-1,1,1-trifluoromethanesulfonamide (CID 71042682) is N-(cyclohex-2-en-1-ylmethyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(cyclohex-2-en-1-ylmethyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(cyclohex-2-en-1-ylmethyl)-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NCC1C=CCCC1)C(F)(F)F.
What is the InChIKey of N-(cyclohex-2-en-1-ylmethyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is NDNNEMDHUKNBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2S/c9-8(10,11)15(13,14)12-6-7-4-2-1-3-5-7/h2,4,7,12H,1,3,5-6H2.
What are the key properties of N-(cyclohex-2-en-1-ylmethyl)-1,1,1-trifluoromethanesulfonamide?
N-(cyclohex-2-en-1-ylmethyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 243.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-2-en-1-ylmethyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 71042682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).