1,1,1-trifluoro-N-heptan-4-yl-N-(trifluoromethylsulfonyl)methanesulfonamide

C9H15F6NO4S2 — CID 154973303

IUPAC1,1,1-trifluoro-N-heptan-4-yl-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCC(CCC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F6NO4S2/c1-3-5-7(6-4-2)16(21(17,18)8(10,11)12)22(19,20)9(13,14)15/h7H,3-6H2,1-2H3
InChIKeyHRELSXFXRHHABB-UHFFFAOYSA-N
MW379.34 g/mol
LogP2.96
Rot. Bonds7

About 1,1,1-trifluoro-N-heptan-4-yl-N-(trifluoromethylsulfonyl)methanesulfonamide

1,1,1-trifluoro-N-heptan-4-yl-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 154973303) has the molecular formula C9H15F6NO4S2 and a molecular weight of 379.34 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-heptan-4-yl-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-heptan-4-yl-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID154973303
Molecular FormulaC9H15F6NO4S2
Molecular Weight379.34 g/mol
Exact Mass379.03
IUPAC Name1,1,1-trifluoro-N-heptan-4-yl-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCC(CCC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F6NO4S2/c1-3-5-7(6-4-2)16(21(17,18)8(10,11)12)22(19,20)9(13,14)15/h7H,3-6H2,1-2H3
InChIKeyHRELSXFXRHHABB-UHFFFAOYSA-N
XLogP2.96
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.96
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-heptan-4-yl-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-heptan-4-yl-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 154973303) is 1,1,1-trifluoro-N-heptan-4-yl-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-heptan-4-yl-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-heptan-4-yl-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCC(CCC)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-heptan-4-yl-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is HRELSXFXRHHABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F6NO4S2/c1-3-5-7(6-4-2)16(21(17,18)8(10,11)12)22(19,20)9(13,14)15/h7H,3-6H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-heptan-4-yl-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-heptan-4-yl-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 379.34 g/mol, XLogP of 2.96, 7 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-heptan-4-yl-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 154973303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).