1,1,1-trifluoro-N-[(E)-3,7,7-trimethyloct-2-enyl]methanesulfonamide

C12H22F3NO2S — CID 146384511

IUPAC1,1,1-trifluoro-N-[(E)-3,7,7-trimethyloct-2-enyl]methanesulfonamide
SMILESC/C(=C\CNS(=O)(=O)C(F)(F)F)CCCC(C)(C)C
InChIInChI=1S/C12H22F3NO2S/c1-10(6-5-8-11(2,3)4)7-9-16-19(17,18)12(13,14)15/h7,16H,5-6,8-9H2,1-4H3/b10-7+
InChIKeyPUNNSHZLGJWHIC-JXMROGBWSA-N
MW301.37 g/mol
LogP3.59
Rot. Bonds6

About 1,1,1-trifluoro-N-[(E)-3,7,7-trimethyloct-2-enyl]methanesulfonamide

1,1,1-trifluoro-N-[(E)-3,7,7-trimethyloct-2-enyl]methanesulfonamide (PubChem CID 146384511) has the molecular formula C12H22F3NO2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(E)-3,7,7-trimethyloct-2-enyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(E)-3,7,7-trimethyloct-2-enyl]methanesulfonamide
PubChem CID146384511
Molecular FormulaC12H22F3NO2S
Molecular Weight301.37 g/mol
Exact Mass301.13
IUPAC Name1,1,1-trifluoro-N-[(E)-3,7,7-trimethyloct-2-enyl]methanesulfonamide
SMILESC/C(=C\CNS(=O)(=O)C(F)(F)F)CCCC(C)(C)C
InChIInChI=1S/C12H22F3NO2S/c1-10(6-5-8-11(2,3)4)7-9-16-19(17,18)12(13,14)15/h7,16H,5-6,8-9H2,1-4H3/b10-7+
InChIKeyPUNNSHZLGJWHIC-JXMROGBWSA-N
XLogP3.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.59
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 1,1,1-trifluoro-N-[(E)-3,7,7-trimethyloct-2-enyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(E)-3,7,7-trimethyloct-2-enyl]methanesulfonamide (CID 146384511) is 1,1,1-trifluoro-N-[(E)-3,7,7-trimethyloct-2-enyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(E)-3,7,7-trimethyloct-2-enyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(E)-3,7,7-trimethyloct-2-enyl]methanesulfonamide is C/C(=C\CNS(=O)(=O)C(F)(F)F)CCCC(C)(C)C.
What is the InChIKey of 1,1,1-trifluoro-N-[(E)-3,7,7-trimethyloct-2-enyl]methanesulfonamide?
The InChIKey is PUNNSHZLGJWHIC-JXMROGBWSA-N. The full InChI is InChI=1S/C12H22F3NO2S/c1-10(6-5-8-11(2,3)4)7-9-16-19(17,18)12(13,14)15/h7,16H,5-6,8-9H2,1-4H3/b10-7+.
What are the key properties of 1,1,1-trifluoro-N-[(E)-3,7,7-trimethyloct-2-enyl]methanesulfonamide?
1,1,1-trifluoro-N-[(E)-3,7,7-trimethyloct-2-enyl]methanesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 3.59, 6 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-[(E)-3,7,7-trimethyloct-2-enyl]methanesulfonamide is sourced from PubChem (CID 146384511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).