7,7,7-trifluoroheptyl thiocyanate

C8H12F3NS — CID 154216886

IUPAC7,7,7-trifluoroheptyl thiocyanate
SMILESN#CSCCCCCCC(F)(F)F
InChIInChI=1S/C8H12F3NS/c9-8(10,11)5-3-1-2-4-6-13-7-12/h1-6H2
InChIKeyMNCRFKRZANJODG-UHFFFAOYSA-N
MW211.25 g/mol
LogP3.71
Rot. Bonds6

About 7,7,7-trifluoroheptyl thiocyanate

7,7,7-trifluoroheptyl thiocyanate (PubChem CID 154216886) has the molecular formula C8H12F3NS and a molecular weight of 211.25 g/mol. Its IUPAC name is 7,7,7-trifluoroheptyl thiocyanate.

Molecular Properties

Compound Name7,7,7-trifluoroheptyl thiocyanate
PubChem CID154216886
Molecular FormulaC8H12F3NS
Molecular Weight211.25 g/mol
Exact Mass211.06
IUPAC Name7,7,7-trifluoroheptyl thiocyanate
SMILESN#CSCCCCCCC(F)(F)F
InChIInChI=1S/C8H12F3NS/c9-8(10,11)5-3-1-2-4-6-13-7-12/h1-6H2
InChIKeyMNCRFKRZANJODG-UHFFFAOYSA-N
XLogP3.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoroheptyl thiocyanate?
The IUPAC name of 7,7,7-trifluoroheptyl thiocyanate (CID 154216886) is 7,7,7-trifluoroheptyl thiocyanate.
What is the SMILES notation for 7,7,7-trifluoroheptyl thiocyanate?
The canonical SMILES for 7,7,7-trifluoroheptyl thiocyanate is N#CSCCCCCCC(F)(F)F.
What is the InChIKey of 7,7,7-trifluoroheptyl thiocyanate?
The InChIKey is MNCRFKRZANJODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NS/c9-8(10,11)5-3-1-2-4-6-13-7-12/h1-6H2.
What are the key properties of 7,7,7-trifluoroheptyl thiocyanate?
7,7,7-trifluoroheptyl thiocyanate has a molecular weight of 211.25 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoroheptyl thiocyanate is sourced from PubChem (CID 154216886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).