2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile

C7H6F7NO2S — CID 86761604

IUPAC2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile
SMILESN#CCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F7NO2S/c8-5(6(9,10)11,7(12,13)14)1-3-18(16,17)4-2-15/h1,3-4H2
InChIKeyPUWLFEPKBXBBGR-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.15
Rot. Bonds4

About 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile

2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile (PubChem CID 86761604) has the molecular formula C7H6F7NO2S and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile.

Molecular Properties

Compound Name2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile
PubChem CID86761604
Molecular FormulaC7H6F7NO2S
Molecular Weight301.18 g/mol
Exact Mass301.00
IUPAC Name2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile
SMILESN#CCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F7NO2S/c8-5(6(9,10)11,7(12,13)14)1-3-18(16,17)4-2-15/h1,3-4H2
InChIKeyPUWLFEPKBXBBGR-UHFFFAOYSA-N
XLogP2.15
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile?
The IUPAC name of 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile (CID 86761604) is 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile.
What is the SMILES notation for 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile?
The canonical SMILES for 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile is N#CCS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile?
The InChIKey is PUWLFEPKBXBBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F7NO2S/c8-5(6(9,10)11,7(12,13)14)1-3-18(16,17)4-2-15/h1,3-4H2.
What are the key properties of 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile?
2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile has a molecular weight of 301.18 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile is sourced from PubChem (CID 86761604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).