2-(difluoromethoxy)-7-fluoro-4-methyl-1-benzothiophene-3-carbonitrile;ethane

C13H12F3NOS — CID 170772137

IUPAC2-(difluoromethoxy)-7-fluoro-4-methyl-1-benzothiophene-3-carbonitrile;ethane
SMILESCC.Cc1ccc(F)c2sc(OC(F)F)c(C#N)c12
InChIInChI=1S/C11H6F3NOS.C2H6/c1-5-2-3-7(12)9-8(5)6(4-15)10(17-9)16-11(13)14;1-2/h2-3,11H,1H3;1-2H3
InChIKeyXCBBDVYHRGDDFF-UHFFFAOYSA-N
MW287.31 g/mol
LogP4.85
Rot. Bonds2

About 2-(difluoromethoxy)-7-fluoro-4-methyl-1-benzothiophene-3-carbonitrile;ethane

2-(difluoromethoxy)-7-fluoro-4-methyl-1-benzothiophene-3-carbonitrile;ethane (PubChem CID 170772137) has the molecular formula C13H12F3NOS and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-(difluoromethoxy)-7-fluoro-4-methyl-1-benzothiophene-3-carbonitrile;ethane.

Molecular Properties

Compound Name2-(difluoromethoxy)-7-fluoro-4-methyl-1-benzothiophene-3-carbonitrile;ethane
PubChem CID170772137
Molecular FormulaC13H12F3NOS
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name2-(difluoromethoxy)-7-fluoro-4-methyl-1-benzothiophene-3-carbonitrile;ethane
SMILESCC.Cc1ccc(F)c2sc(OC(F)F)c(C#N)c12
InChIInChI=1S/C11H6F3NOS.C2H6/c1-5-2-3-7(12)9-8(5)6(4-15)10(17-9)16-11(13)14;1-2/h2-3,11H,1H3;1-2H3
InChIKeyXCBBDVYHRGDDFF-UHFFFAOYSA-N
XLogP4.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile
CID 171031844
4-(difluoromethoxy)-2,6-difluorobenzonitrile
CID 53417928
4-(difluoromethoxy)-2-fluoro-1-methylbenzene;ethane
CID 142506670
2-amino-4-fluoro-7-methyl-1-benzofuran-3-carbonitrile
CID 170571792
3-(difluoromethoxy)-5-methylpyridine-4-carbonitrile
CID 131214030
6-fluoro-2-hydroxy-3-methylbenzonitrile
CID 88974968
3-fluoro-6-methyl-2-sulfanylbenzonitrile
CID 148733726
2-(difluoromethoxy)-6-fluorobenzonitrile
CID 23448361
6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile
CID 131396248
3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile
CID 171032334
2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile
CID 131291335
methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646354

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-7-fluoro-4-methyl-1-benzothiophene-3-carbonitrile;ethane?
The IUPAC name of 2-(difluoromethoxy)-7-fluoro-4-methyl-1-benzothiophene-3-carbonitrile;ethane (CID 170772137) is 2-(difluoromethoxy)-7-fluoro-4-methyl-1-benzothiophene-3-carbonitrile;ethane.
What is the SMILES notation for 2-(difluoromethoxy)-7-fluoro-4-methyl-1-benzothiophene-3-carbonitrile;ethane?
The canonical SMILES for 2-(difluoromethoxy)-7-fluoro-4-methyl-1-benzothiophene-3-carbonitrile;ethane is CC.Cc1ccc(F)c2sc(OC(F)F)c(C#N)c12.
What is the InChIKey of 2-(difluoromethoxy)-7-fluoro-4-methyl-1-benzothiophene-3-carbonitrile;ethane?
The InChIKey is XCBBDVYHRGDDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NOS.C2H6/c1-5-2-3-7(12)9-8(5)6(4-15)10(17-9)16-11(13)14;1-2/h2-3,11H,1H3;1-2H3.
What are the key properties of 2-(difluoromethoxy)-7-fluoro-4-methyl-1-benzothiophene-3-carbonitrile;ethane?
2-(difluoromethoxy)-7-fluoro-4-methyl-1-benzothiophene-3-carbonitrile;ethane has a molecular weight of 287.31 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-7-fluoro-4-methyl-1-benzothiophene-3-carbonitrile;ethane is sourced from PubChem (CID 170772137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).