5-fluoro-3-methyl-2-(2,2,2-trifluoro-1-isothiocyanatoethyl)-1-benzofuran

C12H7F4NOS — CID 167466483

IUPAC5-fluoro-3-methyl-2-(2,2,2-trifluoro-1-isothiocyanatoethyl)-1-benzofuran
SMILESCc1c(C(N=C=S)C(F)(F)F)oc2ccc(F)cc12
InChIInChI=1S/C12H7F4NOS/c1-6-8-4-7(13)2-3-9(8)18-10(6)11(17-5-19)12(14,15)16/h2-4,11H,1H3
InChIKeyUGNICXIIMQKCGC-UHFFFAOYSA-N
MW289.25 g/mol
LogP4.59
Rot. Bonds2

About 5-fluoro-3-methyl-2-(2,2,2-trifluoro-1-isothiocyanatoethyl)-1-benzofuran

5-fluoro-3-methyl-2-(2,2,2-trifluoro-1-isothiocyanatoethyl)-1-benzofuran (PubChem CID 167466483) has the molecular formula C12H7F4NOS and a molecular weight of 289.25 g/mol. Its IUPAC name is 5-fluoro-3-methyl-2-(2,2,2-trifluoro-1-isothiocyanatoethyl)-1-benzofuran.

Molecular Properties

Compound Name5-fluoro-3-methyl-2-(2,2,2-trifluoro-1-isothiocyanatoethyl)-1-benzofuran
PubChem CID167466483
Molecular FormulaC12H7F4NOS
Molecular Weight289.25 g/mol
Exact Mass289.02
IUPAC Name5-fluoro-3-methyl-2-(2,2,2-trifluoro-1-isothiocyanatoethyl)-1-benzofuran
SMILESCc1c(C(N=C=S)C(F)(F)F)oc2ccc(F)cc12
InChIInChI=1S/C12H7F4NOS/c1-6-8-4-7(13)2-3-9(8)18-10(6)11(17-5-19)12(14,15)16/h2-4,11H,1H3
InChIKeyUGNICXIIMQKCGC-UHFFFAOYSA-N
XLogP4.59
TPSA25.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran
CID 66778604
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-ol
CID 105110464
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-N-methyl-1-(4-methylphenyl)methanamine
CID 105092272
(3,5-dimethylphenyl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanol
CID 105079226
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)pent-3-yn-1-ol
CID 105082433
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4-methylpent-4-en-1-ol
CID 105127366
2-[chloro(cyclohexyl)methyl]-5-fluoro-3-methyl-1-benzofuran
CID 66777694
1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166532211
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-en-1-ol
CID 105081653
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-propan-2-yloxyethanamine
CID 105168110
N-ethyl-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-yn-1-amine
CID 105077210
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(furan-2-yl)ethanol
CID 105122935

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-2-(2,2,2-trifluoro-1-isothiocyanatoethyl)-1-benzofuran?
The IUPAC name of 5-fluoro-3-methyl-2-(2,2,2-trifluoro-1-isothiocyanatoethyl)-1-benzofuran (CID 167466483) is 5-fluoro-3-methyl-2-(2,2,2-trifluoro-1-isothiocyanatoethyl)-1-benzofuran.
What is the SMILES notation for 5-fluoro-3-methyl-2-(2,2,2-trifluoro-1-isothiocyanatoethyl)-1-benzofuran?
The canonical SMILES for 5-fluoro-3-methyl-2-(2,2,2-trifluoro-1-isothiocyanatoethyl)-1-benzofuran is Cc1c(C(N=C=S)C(F)(F)F)oc2ccc(F)cc12.
What is the InChIKey of 5-fluoro-3-methyl-2-(2,2,2-trifluoro-1-isothiocyanatoethyl)-1-benzofuran?
The InChIKey is UGNICXIIMQKCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4NOS/c1-6-8-4-7(13)2-3-9(8)18-10(6)11(17-5-19)12(14,15)16/h2-4,11H,1H3.
What are the key properties of 5-fluoro-3-methyl-2-(2,2,2-trifluoro-1-isothiocyanatoethyl)-1-benzofuran?
5-fluoro-3-methyl-2-(2,2,2-trifluoro-1-isothiocyanatoethyl)-1-benzofuran has a molecular weight of 289.25 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-2-(2,2,2-trifluoro-1-isothiocyanatoethyl)-1-benzofuran is sourced from PubChem (CID 167466483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).