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

C7H11F6NO2S2 — CID 146360570

IUPAC1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfinamide
SMILESCCC(CC)N(S(=O)C(F)(F)F)S(=O)C(F)(F)F
InChIInChI=1S/C7H11F6NO2S2/c1-3-5(4-2)14(17(15)6(8,9)10)18(16)7(11,12)13/h5H,3-4H2,1-2H3
InChIKeyHCNYUOZQYFAIJC-UHFFFAOYSA-N
MW319.29 g/mol
LogP2.84
Rot. Bonds5

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

1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfinamide (PubChem CID 146360570) has the molecular formula C7H11F6NO2S2 and a molecular weight of 319.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfinamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfinamide
PubChem CID146360570
Molecular FormulaC7H11F6NO2S2
Molecular Weight319.29 g/mol
Exact Mass319.01
IUPAC Name1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfinamide
SMILESCCC(CC)N(S(=O)C(F)(F)F)S(=O)C(F)(F)F
InChIInChI=1S/C7H11F6NO2S2/c1-3-5(4-2)14(17(15)6(8,9)10)18(16)7(11,12)13/h5H,3-4H2,1-2H3
InChIKeyHCNYUOZQYFAIJC-UHFFFAOYSA-N
XLogP2.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfinamide?
The IUPAC name of 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfinamide (CID 146360570) is 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfinamide.
What is the SMILES notation for 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfinamide?
The canonical SMILES for 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfinamide is CCC(CC)N(S(=O)C(F)(F)F)S(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfinamide?
The InChIKey is HCNYUOZQYFAIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F6NO2S2/c1-3-5(4-2)14(17(15)6(8,9)10)18(16)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)methanesulfinamide?
1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfinamide has a molecular weight of 319.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfinyl)methanesulfinamide is sourced from PubChem (CID 146360570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).