3-(2,2-difluoroethoxy)-4-methylbenzonitrile

C10H9F2NO — CID 104853689

IUPAC3-(2,2-difluoroethoxy)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCC(F)F
InChIInChI=1S/C10H9F2NO/c1-7-2-3-8(5-13)4-9(7)14-6-10(11)12/h2-4,10H,6H2,1H3
InChIKeyBFTSLMJIUBDJLI-UHFFFAOYSA-N
MW197.18 g/mol
LogP2.51
Rot. Bonds3

About 3-(2,2-difluoroethoxy)-4-methylbenzonitrile

3-(2,2-difluoroethoxy)-4-methylbenzonitrile (PubChem CID 104853689) has the molecular formula C10H9F2NO and a molecular weight of 197.18 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-4-methylbenzonitrile
PubChem CID104853689
Molecular FormulaC10H9F2NO
Molecular Weight197.18 g/mol
Exact Mass197.07
IUPAC Name3-(2,2-difluoroethoxy)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCC(F)F
InChIInChI=1S/C10H9F2NO/c1-7-2-3-8(5-13)4-9(7)14-6-10(11)12/h2-4,10H,6H2,1H3
InChIKeyBFTSLMJIUBDJLI-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

CID 59749252
CID 59749252
4-methyl-3-(methylsulfanylmethoxy)benzonitrile
CID 131020707
3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile
CID 107657480
3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile
CID 167920569
3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile
CID 107659675
4-methyl-3-prop-2-ynoxybenzonitrile
CID 104841829
4-methyl-3-propan-2-yloxybenzonitrile
CID 18424073
3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile
CID 109416668
4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile
CID 107658267
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 107657472
3-aminooxy-4-methylbenzonitrile
CID 130500377
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-4-methylbenzonitrile?
The IUPAC name of 3-(2,2-difluoroethoxy)-4-methylbenzonitrile (CID 104853689) is 3-(2,2-difluoroethoxy)-4-methylbenzonitrile.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-4-methylbenzonitrile?
The canonical SMILES for 3-(2,2-difluoroethoxy)-4-methylbenzonitrile is Cc1ccc(C#N)cc1OCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-4-methylbenzonitrile?
The InChIKey is BFTSLMJIUBDJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO/c1-7-2-3-8(5-13)4-9(7)14-6-10(11)12/h2-4,10H,6H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-4-methylbenzonitrile?
3-(2,2-difluoroethoxy)-4-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 3-(2,2-difluoroethoxy)-4-methylbenzonitrile is sourced from PubChem (CID 104853689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).