2-fluoro-3-isothiocyanato-5-(trifluoromethyl)cyclohexa-1,3-diene

C8H5F4NS — CID 154545496

IUPAC2-fluoro-3-isothiocyanato-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC1=CCC(C(F)(F)F)C=C1N=C=S
InChIInChI=1S/C8H5F4NS/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h2-3,5H,1H2
InChIKeyLGFQOGMCQJOIAF-UHFFFAOYSA-N
MW223.19 g/mol
LogP3.41
Rot. Bonds1

About 2-fluoro-3-isothiocyanato-5-(trifluoromethyl)cyclohexa-1,3-diene

2-fluoro-3-isothiocyanato-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 154545496) has the molecular formula C8H5F4NS and a molecular weight of 223.19 g/mol. Its IUPAC name is 2-fluoro-3-isothiocyanato-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-fluoro-3-isothiocyanato-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID154545496
Molecular FormulaC8H5F4NS
Molecular Weight223.19 g/mol
Exact Mass223.01
IUPAC Name2-fluoro-3-isothiocyanato-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC1=CCC(C(F)(F)F)C=C1N=C=S
InChIInChI=1S/C8H5F4NS/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h2-3,5H,1H2
InChIKeyLGFQOGMCQJOIAF-UHFFFAOYSA-N
XLogP3.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-isothiocyanato-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-fluoro-3-isothiocyanato-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 154545496) is 2-fluoro-3-isothiocyanato-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-fluoro-3-isothiocyanato-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-fluoro-3-isothiocyanato-5-(trifluoromethyl)cyclohexa-1,3-diene is FC1=CCC(C(F)(F)F)C=C1N=C=S.
What is the InChIKey of 2-fluoro-3-isothiocyanato-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is LGFQOGMCQJOIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NS/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h2-3,5H,1H2.
What are the key properties of 2-fluoro-3-isothiocyanato-5-(trifluoromethyl)cyclohexa-1,3-diene?
2-fluoro-3-isothiocyanato-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 223.19 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-isothiocyanato-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 154545496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).