2-(2,2-difluoroethoxy)-3-methylbenzonitrile

C10H9F2NO — CID 107107597

IUPAC2-(2,2-difluoroethoxy)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1OCC(F)F
InChIInChI=1S/C10H9F2NO/c1-7-3-2-4-8(5-13)10(7)14-6-9(11)12/h2-4,9H,6H2,1H3
InChIKeySBGCHPJXJOKPPJ-UHFFFAOYSA-N
MW197.18 g/mol
LogP2.51
Rot. Bonds3

About 2-(2,2-difluoroethoxy)-3-methylbenzonitrile

2-(2,2-difluoroethoxy)-3-methylbenzonitrile (PubChem CID 107107597) has the molecular formula C10H9F2NO and a molecular weight of 197.18 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-3-methylbenzonitrile
PubChem CID107107597
Molecular FormulaC10H9F2NO
Molecular Weight197.18 g/mol
Exact Mass197.07
IUPAC Name2-(2,2-difluoroethoxy)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1OCC(F)F
InChIInChI=1S/C10H9F2NO/c1-7-3-2-4-8(5-13)10(7)14-6-9(11)12/h2-4,9H,6H2,1H3
InChIKeySBGCHPJXJOKPPJ-UHFFFAOYSA-N
XLogP2.51
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile
CID 107107572
2-[(4-methoxyphenyl)methoxy]-3-methylbenzonitrile
CID 107107472
2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide
CID 107108968
3-methyl-2-(2-piperidin-1-ylethoxy)benzonitrile
CID 107107531
2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446
1-(2,2-difluoroethoxy)-2-fluoro-3-methylbenzene
CID 104853711
(2-cyano-6-methylphenyl) acetate
CID 91679427
2-(2-fluorophenoxy)-3-methylbenzonitrile
CID 107107441
2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107114294
3-methyl-2-(2-propoxyphenoxy)benzonitrile
CID 107107419
(2-cyano-6-methylphenyl) trifluoromethanesulfonate
CID 19771838
3-(2,2-difluoroethoxy)-4-methylbenzonitrile
CID 104853689

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-3-methylbenzonitrile?
The IUPAC name of 2-(2,2-difluoroethoxy)-3-methylbenzonitrile (CID 107107597) is 2-(2,2-difluoroethoxy)-3-methylbenzonitrile.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-3-methylbenzonitrile?
The canonical SMILES for 2-(2,2-difluoroethoxy)-3-methylbenzonitrile is Cc1cccc(C#N)c1OCC(F)F.
What is the InChIKey of 2-(2,2-difluoroethoxy)-3-methylbenzonitrile?
The InChIKey is SBGCHPJXJOKPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO/c1-7-3-2-4-8(5-13)10(7)14-6-9(11)12/h2-4,9H,6H2,1H3.
What are the key properties of 2-(2,2-difluoroethoxy)-3-methylbenzonitrile?
2-(2,2-difluoroethoxy)-3-methylbenzonitrile has a molecular weight of 197.18 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-3-methylbenzonitrile is sourced from PubChem (CID 107107597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).