1,1,1-trifluoro-N-(3-methylbutyl)methanesulfonamide

C6H12F3NO2S — CID 118301710

IUPAC1,1,1-trifluoro-N-(3-methylbutyl)methanesulfonamide
SMILESCC(C)CCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-5(2)3-4-10-13(11,12)6(7,8)9/h5,10H,3-4H2,1-2H3
InChIKeyLIERHIBRQNHQCG-UHFFFAOYSA-N
MW219.23 g/mol
LogP1.47
Rot. Bonds4

About 1,1,1-trifluoro-N-(3-methylbutyl)methanesulfonamide

1,1,1-trifluoro-N-(3-methylbutyl)methanesulfonamide (PubChem CID 118301710) has the molecular formula C6H12F3NO2S and a molecular weight of 219.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(3-methylbutyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(3-methylbutyl)methanesulfonamide
PubChem CID118301710
Molecular FormulaC6H12F3NO2S
Molecular Weight219.23 g/mol
Exact Mass219.05
IUPAC Name1,1,1-trifluoro-N-(3-methylbutyl)methanesulfonamide
SMILESCC(C)CCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-5(2)3-4-10-13(11,12)6(7,8)9/h5,10H,3-4H2,1-2H3
InChIKeyLIERHIBRQNHQCG-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,1,1-trifluoro-N-(3-methylbutyl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(3-methylbutyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(3-methylbutyl)methanesulfonamide (CID 118301710) is 1,1,1-trifluoro-N-(3-methylbutyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(3-methylbutyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(3-methylbutyl)methanesulfonamide is CC(C)CCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(3-methylbutyl)methanesulfonamide?
The InChIKey is LIERHIBRQNHQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO2S/c1-5(2)3-4-10-13(11,12)6(7,8)9/h5,10H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-(3-methylbutyl)methanesulfonamide?
1,1,1-trifluoro-N-(3-methylbutyl)methanesulfonamide has a molecular weight of 219.23 g/mol, XLogP of 1.47, 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-(3-methylbutyl)methanesulfonamide is sourced from PubChem (CID 118301710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).