6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile

C9H6F3NO — CID 171031844

IUPAC6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile
SMILESCc1c(F)ccc(OC(F)F)c1C#N
InChIInChI=1S/C9H6F3NO/c1-5-6(4-13)8(14-9(11)12)3-2-7(5)10/h2-3,9H,1H3
InChIKeyQDIXRXBNDMBXQI-UHFFFAOYSA-N
MW201.15 g/mol
LogP2.61
Rot. Bonds2

About 6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile

6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile (PubChem CID 171031844) has the molecular formula C9H6F3NO and a molecular weight of 201.15 g/mol. Its IUPAC name is 6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile.

Molecular Properties

Compound Name6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile
PubChem CID171031844
Molecular FormulaC9H6F3NO
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile
SMILESCc1c(F)ccc(OC(F)F)c1C#N
InChIInChI=1S/C9H6F3NO/c1-5-6(4-13)8(14-9(11)12)3-2-7(5)10/h2-3,9H,1H3
InChIKeyQDIXRXBNDMBXQI-UHFFFAOYSA-N
XLogP2.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(difluoromethoxy)-6-fluorobenzonitrile
CID 23448361
3-fluoro-6-iodo-2-methylbenzonitrile
CID 154845403
3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile
CID 171032334
3-(difluoromethoxy)-5-methylpyridine-4-carbonitrile
CID 131214030
ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate
CID 134651506
2-(difluoromethoxy)-7-fluoro-4-methyl-1-benzothiophene-3-carbonitrile;ethane
CID 170772137
2-(difluoromethoxy)-6-[methyl(sulfanyl)amino]benzonitrile
CID 151235393
ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate
CID 134651759
4-(difluoromethoxy)-2,6-difluorobenzonitrile
CID 53417928
1-(difluoromethoxy)-4-fluoro-2-methylbenzene
CID 46311597
3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid
CID 131290839
methyl 2-chloro-3-cyano-4-(difluoromethoxy)benzoate
CID 134646095

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile?
The IUPAC name of 6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile (CID 171031844) is 6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile.
What is the SMILES notation for 6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile?
The canonical SMILES for 6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile is Cc1c(F)ccc(OC(F)F)c1C#N.
What is the InChIKey of 6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile?
The InChIKey is QDIXRXBNDMBXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO/c1-5-6(4-13)8(14-9(11)12)3-2-7(5)10/h2-3,9H,1H3.
What are the key properties of 6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile?
6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile has a molecular weight of 201.15 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-3-fluoro-2-methylbenzonitrile is sourced from PubChem (CID 171031844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).