1,1,1-trifluoro-N-(3-methylpentan-3-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide

C8H13F6NO4S2 — CID 162614775

IUPAC1,1,1-trifluoro-N-(3-methylpentan-3-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCC(C)(CC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F6NO4S2/c1-4-6(3,5-2)15(20(16,17)7(9,10)11)21(18,19)8(12,13)14/h4-5H2,1-3H3
InChIKeyDXEVSOYIWGYDAZ-UHFFFAOYSA-N
MW365.32 g/mol
LogP2.57
Rot. Bonds5

About 1,1,1-trifluoro-N-(3-methylpentan-3-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide

1,1,1-trifluoro-N-(3-methylpentan-3-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 162614775) has the molecular formula C8H13F6NO4S2 and a molecular weight of 365.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(3-methylpentan-3-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(3-methylpentan-3-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID162614775
Molecular FormulaC8H13F6NO4S2
Molecular Weight365.32 g/mol
Exact Mass365.02
IUPAC Name1,1,1-trifluoro-N-(3-methylpentan-3-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCC(C)(CC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F6NO4S2/c1-4-6(3,5-2)15(20(16,17)7(9,10)11)21(18,19)8(12,13)14/h4-5H2,1-3H3
InChIKeyDXEVSOYIWGYDAZ-UHFFFAOYSA-N
XLogP2.57
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(3-methylpentan-3-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(3-methylpentan-3-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 162614775) is 1,1,1-trifluoro-N-(3-methylpentan-3-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(3-methylpentan-3-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(3-methylpentan-3-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide is CCC(C)(CC)N(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-methylpentan-3-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is DXEVSOYIWGYDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F6NO4S2/c1-4-6(3,5-2)15(20(16,17)7(9,10)11)21(18,19)8(12,13)14/h4-5H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-N-(3-methylpentan-3-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-(3-methylpentan-3-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 365.32 g/mol, XLogP of 2.57, 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-methylpentan-3-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 162614775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).