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

C7H6F7NS — CID 86761605

IUPAC2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile
SMILESN#CCSCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F7NS/c8-5(6(9,10)11,7(12,13)14)1-3-16-4-2-15/h1,3-4H2
InChIKeyPPUIBFMQNNKXQY-UHFFFAOYSA-N
MW269.19 g/mol
LogP3.47
Rot. Bonds4

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

2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile (PubChem CID 86761605) has the molecular formula C7H6F7NS and a molecular weight of 269.19 g/mol. Its IUPAC name is 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile
PubChem CID86761605
Molecular FormulaC7H6F7NS
Molecular Weight269.19 g/mol
Exact Mass269.01
IUPAC Name2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile
SMILESN#CCSCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F7NS/c8-5(6(9,10)11,7(12,13)14)1-3-16-4-2-15/h1,3-4H2
InChIKeyPPUIBFMQNNKXQY-UHFFFAOYSA-N
XLogP3.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile?
The IUPAC name of 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile (CID 86761605) is 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile?
The canonical SMILES for 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile is N#CCSCCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile?
The InChIKey is PPUIBFMQNNKXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F7NS/c8-5(6(9,10)11,7(12,13)14)1-3-16-4-2-15/h1,3-4H2.
What are the key properties of 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile?
2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile has a molecular weight of 269.19 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile is sourced from PubChem (CID 86761605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).