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

C7H11F6NO4S2 — CID 167528326

IUPAC1,1,1-trifluoro-N-(3-methylbutyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC(C)CCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F6NO4S2/c1-5(2)3-4-14(19(15,16)6(8,9)10)20(17,18)7(11,12)13/h5H,3-4H2,1-2H3
InChIKeySUZFIVFWLMEQEJ-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.03
Rot. Bonds5

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

1,1,1-trifluoro-N-(3-methylbutyl)-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 167528326) has the molecular formula C7H11F6NO4S2 and a molecular weight of 351.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(3-methylbutyl)-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(3-methylbutyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID167528326
Molecular FormulaC7H11F6NO4S2
Molecular Weight351.29 g/mol
Exact Mass351.00
IUPAC Name1,1,1-trifluoro-N-(3-methylbutyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC(C)CCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F6NO4S2/c1-5(2)3-4-14(19(15,16)6(8,9)10)20(17,18)7(11,12)13/h5H,3-4H2,1-2H3
InChIKeySUZFIVFWLMEQEJ-UHFFFAOYSA-N
XLogP2.03
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1-trifluoro-N-(2-methylpropyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87353297
N-butyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 312736
2-Methylpropyl(trifluoromethylsulfonyl)azanide
CID 58427694
1,1,1-trifluoro-N-propyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 88977018
1,1,1-trifluoro-N-pentyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 157882317

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(3-methylbutyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(3-methylbutyl)-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 167528326) is 1,1,1-trifluoro-N-(3-methylbutyl)-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(3-methylbutyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(3-methylbutyl)-N-(trifluoromethylsulfonyl)methanesulfonamide is CC(C)CCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(3-methylbutyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is SUZFIVFWLMEQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F6NO4S2/c1-5(2)3-4-14(19(15,16)6(8,9)10)20(17,18)7(11,12)13/h5H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-(3-methylbutyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-(3-methylbutyl)-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 351.29 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(3-methylbutyl)-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 167528326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).