1,1,1-trifluoro-N-oct-1-en-4-ylmethanesulfonamide

C9H16F3NO2S — CID 134875275

IUPAC1,1,1-trifluoro-N-oct-1-en-4-ylmethanesulfonamide
SMILESC=CCC(CCCC)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-3-5-7-8(6-4-2)13-16(14,15)9(10,11)12/h4,8,13H,2-3,5-7H2,1H3
InChIKeyRMEWOPWCDKPFJJ-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.56
Rot. Bonds7

About 1,1,1-trifluoro-N-oct-1-en-4-ylmethanesulfonamide

1,1,1-trifluoro-N-oct-1-en-4-ylmethanesulfonamide (PubChem CID 134875275) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-oct-1-en-4-ylmethanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-oct-1-en-4-ylmethanesulfonamide
PubChem CID134875275
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name1,1,1-trifluoro-N-oct-1-en-4-ylmethanesulfonamide
SMILESC=CCC(CCCC)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-3-5-7-8(6-4-2)13-16(14,15)9(10,11)12/h4,8,13H,2-3,5-7H2,1H3
InChIKeyRMEWOPWCDKPFJJ-UHFFFAOYSA-N
XLogP2.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-(cyclohexen-1-yl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 138980335
(S)-2-methyl-N-[(4R)-1,1,1-trifluorooct-7-en-4-yl]propane-2-sulfinamide
CID 163278360
2-methyl-N-(1,1,1-trifluorooct-7-en-4-yl)propane-2-sulfinamide
CID 167047180
(S)-2-methyl-N-[(2S)-1,1,1-trifluorohept-6-en-2-yl]propane-2-sulfinamide
CID 121006558

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-oct-1-en-4-ylmethanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-oct-1-en-4-ylmethanesulfonamide (CID 134875275) is 1,1,1-trifluoro-N-oct-1-en-4-ylmethanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-oct-1-en-4-ylmethanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-oct-1-en-4-ylmethanesulfonamide is C=CCC(CCCC)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-oct-1-en-4-ylmethanesulfonamide?
The InChIKey is RMEWOPWCDKPFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-3-5-7-8(6-4-2)13-16(14,15)9(10,11)12/h4,8,13H,2-3,5-7H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-oct-1-en-4-ylmethanesulfonamide?
1,1,1-trifluoro-N-oct-1-en-4-ylmethanesulfonamide has a molecular weight of 259.29 g/mol, XLogP of 2.56, 7 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-oct-1-en-4-ylmethanesulfonamide is sourced from PubChem (CID 134875275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).