N-butyl-1,1,1-trifluoro-N-methylmethanesulfonamide

C6H12F3NO2S — CID 88559723

IUPACN-butyl-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESCCCCN(C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-3-4-5-10(2)13(11,12)6(7,8)9/h3-5H2,1-2H3
InChIKeyVJQCHTCRBBWJTC-UHFFFAOYSA-N
MW219.23 g/mol
LogP1.57
Rot. Bonds4

About N-butyl-1,1,1-trifluoro-N-methylmethanesulfonamide

N-butyl-1,1,1-trifluoro-N-methylmethanesulfonamide (PubChem CID 88559723) has the molecular formula C6H12F3NO2S and a molecular weight of 219.23 g/mol. Its IUPAC name is N-butyl-1,1,1-trifluoro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-butyl-1,1,1-trifluoro-N-methylmethanesulfonamide
PubChem CID88559723
Molecular FormulaC6H12F3NO2S
Molecular Weight219.23 g/mol
Exact Mass219.05
IUPAC NameN-butyl-1,1,1-trifluoro-N-methylmethanesulfonamide
SMILESCCCCN(C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-3-4-5-10(2)13(11,12)6(7,8)9/h3-5H2,1-2H3
InChIKeyVJQCHTCRBBWJTC-UHFFFAOYSA-N
XLogP1.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1,1,1-trifluoro-N-methylmethanesulfonamide?
The IUPAC name of N-butyl-1,1,1-trifluoro-N-methylmethanesulfonamide (CID 88559723) is N-butyl-1,1,1-trifluoro-N-methylmethanesulfonamide.
What is the SMILES notation for N-butyl-1,1,1-trifluoro-N-methylmethanesulfonamide?
The canonical SMILES for N-butyl-1,1,1-trifluoro-N-methylmethanesulfonamide is CCCCN(C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-butyl-1,1,1-trifluoro-N-methylmethanesulfonamide?
The InChIKey is VJQCHTCRBBWJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO2S/c1-3-4-5-10(2)13(11,12)6(7,8)9/h3-5H2,1-2H3.
What are the key properties of N-butyl-1,1,1-trifluoro-N-methylmethanesulfonamide?
N-butyl-1,1,1-trifluoro-N-methylmethanesulfonamide has a molecular weight of 219.23 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,1,1-trifluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 88559723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).