1,1,1,2-tetrafluoro-4-(isocyanomethylsulfanyl)-2-(trifluoromethyl)butane

C7H6F7NS — CID 58329723

IUPAC1,1,1,2-tetrafluoro-4-(isocyanomethylsulfanyl)-2-(trifluoromethyl)butane
SMILES[C-]#[N+]CSCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F7NS/c1-15-4-16-3-2-5(8,6(9,10)11)7(12,13)14/h2-4H2
InChIKeyRAAYQALHGFUMAY-UHFFFAOYSA-N
MW269.19 g/mol
LogP3.82
Rot. Bonds4

About 1,1,1,2-tetrafluoro-4-(isocyanomethylsulfanyl)-2-(trifluoromethyl)butane

1,1,1,2-tetrafluoro-4-(isocyanomethylsulfanyl)-2-(trifluoromethyl)butane (PubChem CID 58329723) has the molecular formula C7H6F7NS and a molecular weight of 269.19 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoro-4-(isocyanomethylsulfanyl)-2-(trifluoromethyl)butane.

Molecular Properties

Compound Name1,1,1,2-tetrafluoro-4-(isocyanomethylsulfanyl)-2-(trifluoromethyl)butane
PubChem CID58329723
Molecular FormulaC7H6F7NS
Molecular Weight269.19 g/mol
Exact Mass269.01
IUPAC Name1,1,1,2-tetrafluoro-4-(isocyanomethylsulfanyl)-2-(trifluoromethyl)butane
SMILES[C-]#[N+]CSCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F7NS/c1-15-4-16-3-2-5(8,6(9,10)11)7(12,13)14/h2-4H2
InChIKeyRAAYQALHGFUMAY-UHFFFAOYSA-N
XLogP3.82
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2-tetrafluoro-4-(isocyanomethylsulfanyl)-2-(trifluoromethyl)butane?
The IUPAC name of 1,1,1,2-tetrafluoro-4-(isocyanomethylsulfanyl)-2-(trifluoromethyl)butane (CID 58329723) is 1,1,1,2-tetrafluoro-4-(isocyanomethylsulfanyl)-2-(trifluoromethyl)butane.
What is the SMILES notation for 1,1,1,2-tetrafluoro-4-(isocyanomethylsulfanyl)-2-(trifluoromethyl)butane?
The canonical SMILES for 1,1,1,2-tetrafluoro-4-(isocyanomethylsulfanyl)-2-(trifluoromethyl)butane is [C-]#[N+]CSCCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2-tetrafluoro-4-(isocyanomethylsulfanyl)-2-(trifluoromethyl)butane?
The InChIKey is RAAYQALHGFUMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F7NS/c1-15-4-16-3-2-5(8,6(9,10)11)7(12,13)14/h2-4H2.
What are the key properties of 1,1,1,2-tetrafluoro-4-(isocyanomethylsulfanyl)-2-(trifluoromethyl)butane?
1,1,1,2-tetrafluoro-4-(isocyanomethylsulfanyl)-2-(trifluoromethyl)butane has a molecular weight of 269.19 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrafluoro-4-(isocyanomethylsulfanyl)-2-(trifluoromethyl)butane is sourced from PubChem (CID 58329723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).