1,1,1-trifluoro-4-methylpentane-2-sulfonamide

C6H12F3NO2S — CID 114827666

IUPAC1,1,1-trifluoro-4-methylpentane-2-sulfonamide
SMILESCC(C)CC(C(F)(F)F)S(N)(=O)=O
InChIInChI=1S/C6H12F3NO2S/c1-4(2)3-5(6(7,8)9)13(10,11)12/h4-5H,3H2,1-2H3,(H2,10,11,12)
InChIKeyAZISQDHUFAHCFQ-UHFFFAOYSA-N
MW219.23 g/mol
LogP1.25
Rot. Bonds3

About 1,1,1-trifluoro-4-methylpentane-2-sulfonamide

1,1,1-trifluoro-4-methylpentane-2-sulfonamide (PubChem CID 114827666) has the molecular formula C6H12F3NO2S and a molecular weight of 219.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methylpentane-2-sulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methylpentane-2-sulfonamide
PubChem CID114827666
Molecular FormulaC6H12F3NO2S
Molecular Weight219.23 g/mol
Exact Mass219.05
IUPAC Name1,1,1-trifluoro-4-methylpentane-2-sulfonamide
SMILESCC(C)CC(C(F)(F)F)S(N)(=O)=O
InChIInChI=1S/C6H12F3NO2S/c1-4(2)3-5(6(7,8)9)13(10,11)12/h4-5H,3H2,1-2H3,(H2,10,11,12)
InChIKeyAZISQDHUFAHCFQ-UHFFFAOYSA-N
XLogP1.25
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.25
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-4-methylpentane-2-sulfonamide?
The IUPAC name of 1,1,1-trifluoro-4-methylpentane-2-sulfonamide (CID 114827666) is 1,1,1-trifluoro-4-methylpentane-2-sulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-4-methylpentane-2-sulfonamide?
The canonical SMILES for 1,1,1-trifluoro-4-methylpentane-2-sulfonamide is CC(C)CC(C(F)(F)F)S(N)(=O)=O.
What is the InChIKey of 1,1,1-trifluoro-4-methylpentane-2-sulfonamide?
The InChIKey is AZISQDHUFAHCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO2S/c1-4(2)3-5(6(7,8)9)13(10,11)12/h4-5H,3H2,1-2H3,(H2,10,11,12).
What are the key properties of 1,1,1-trifluoro-4-methylpentane-2-sulfonamide?
1,1,1-trifluoro-4-methylpentane-2-sulfonamide has a molecular weight of 219.23 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methylpentane-2-sulfonamide is sourced from PubChem (CID 114827666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).