1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfonamide

C7H11F6NO3S2 — CID 126608114

IUPAC1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfonamide
SMILESCCC(CC)N(S(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F6NO3S2/c1-3-5(4-2)14(18(15)6(8,9)10)19(16,17)7(11,12)13/h5H,3-4H2,1-2H3
InChIKeyOWIMWGBAAGNTIV-UHFFFAOYSA-N
MW335.29 g/mol
LogP2.51
Rot. Bonds5

About 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfonamide

1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfonamide (PubChem CID 126608114) has the molecular formula C7H11F6NO3S2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfonamide
PubChem CID126608114
Molecular FormulaC7H11F6NO3S2
Molecular Weight335.29 g/mol
Exact Mass335.01
IUPAC Name1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfonamide
SMILESCCC(CC)N(S(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F6NO3S2/c1-3-5(4-2)14(18(15)6(8,9)10)19(16,17)7(11,12)13/h5H,3-4H2,1-2H3
InChIKeyOWIMWGBAAGNTIV-UHFFFAOYSA-N
XLogP2.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-trifluoro-N-methyl-N-propan-2-ylmethanesulfonamide
CID 14663454
N-butyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 312736
Butan-2-yl(trifluoromethylsulfonyl)azanide
CID 58427691
1,1,1-trifluoro-N-propan-2-yl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87353247
1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfanyl)methanesulfinamide
CID 126606265
N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126606279
1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126606284
N-butan-2-yl-1,1,1-trifluoro-N-(trifluoromethylsulfanyl)methanesulfonamide
CID 126608040
1,1,1-trifluoro-N-propan-2-yl-N-(trifluoromethylsulfinyl)methanesulfinamide
CID 126608061
1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfinamide
CID 146360570
1,1,1-trifluoro-N-hexan-3-yl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 154973219
1,1,1-trifluoro-N-heptan-4-yl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 154973303

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfonamide (CID 126608114) is 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfonamide is CCC(CC)N(S(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfonamide?
The InChIKey is OWIMWGBAAGNTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F6NO3S2/c1-3-5(4-2)14(18(15)6(8,9)10)19(16,17)7(11,12)13/h5H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfonamide?
1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfonamide has a molecular weight of 335.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfonamide is sourced from PubChem (CID 126608114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).