1,1,1-trifluoro-N-pentan-3-ylmethanesulfonamide

C6H12F3NO2S — CID 166445234

IUPAC1,1,1-trifluoro-N-pentan-3-ylmethanesulfonamide
SMILESCCC(CC)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-3-5(4-2)10-13(11,12)6(7,8)9/h5,10H,3-4H2,1-2H3
InChIKeyXSPBYNKCERLCBI-UHFFFAOYSA-N
MW219.23 g/mol
LogP1.61
Rot. Bonds4

About 1,1,1-trifluoro-N-pentan-3-ylmethanesulfonamide

1,1,1-trifluoro-N-pentan-3-ylmethanesulfonamide (PubChem CID 166445234) has the molecular formula C6H12F3NO2S and a molecular weight of 219.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-pentan-3-ylmethanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-pentan-3-ylmethanesulfonamide
PubChem CID166445234
Molecular FormulaC6H12F3NO2S
Molecular Weight219.23 g/mol
Exact Mass219.05
IUPAC Name1,1,1-trifluoro-N-pentan-3-ylmethanesulfonamide
SMILESCCC(CC)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-3-5(4-2)10-13(11,12)6(7,8)9/h5,10H,3-4H2,1-2H3
InChIKeyXSPBYNKCERLCBI-UHFFFAOYSA-N
XLogP1.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-pentan-3-ylmethanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-pentan-3-ylmethanesulfonamide (CID 166445234) is 1,1,1-trifluoro-N-pentan-3-ylmethanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-pentan-3-ylmethanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-pentan-3-ylmethanesulfonamide is CCC(CC)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-pentan-3-ylmethanesulfonamide?
The InChIKey is XSPBYNKCERLCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO2S/c1-3-5(4-2)10-13(11,12)6(7,8)9/h5,10H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-pentan-3-ylmethanesulfonamide?
1,1,1-trifluoro-N-pentan-3-ylmethanesulfonamide has a molecular weight of 219.23 g/mol, XLogP of 1.61, 4 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-pentan-3-ylmethanesulfonamide is sourced from PubChem (CID 166445234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).