3-[difluoro-(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl)methoxy]-6-methylbenzene-1,2-dicarbonitrile

C19H16F6N2O — CID 88566573

IUPAC3-[difluoro-(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl)methoxy]-6-methylbenzene-1,2-dicarbonitrile
SMILESCc1ccc(OC(F)(F)C23CCC(C)(CC2)C(F)(F)C3(F)F)c(C#N)c1C#N
InChIInChI=1S/C19H16F6N2O/c1-11-3-4-14(13(10-27)12(11)9-26)28-19(24,25)16-7-5-15(2,6-8-16)17(20,21)18(16,22)23/h3-4H,5-8H2,1-2H3
InChIKeySRNLUYJITHNYRY-UHFFFAOYSA-N
MW402.34 g/mol
LogP5.56
Rot. Bonds3

About 3-[difluoro-(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl)methoxy]-6-methylbenzene-1,2-dicarbonitrile

3-[difluoro-(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl)methoxy]-6-methylbenzene-1,2-dicarbonitrile (PubChem CID 88566573) has the molecular formula C19H16F6N2O and a molecular weight of 402.34 g/mol. Its IUPAC name is 3-[difluoro-(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl)methoxy]-6-methylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[difluoro-(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl)methoxy]-6-methylbenzene-1,2-dicarbonitrile
PubChem CID88566573
Molecular FormulaC19H16F6N2O
Molecular Weight402.34 g/mol
Exact Mass402.12
IUPAC Name3-[difluoro-(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl)methoxy]-6-methylbenzene-1,2-dicarbonitrile
SMILESCc1ccc(OC(F)(F)C23CCC(C)(CC2)C(F)(F)C3(F)F)c(C#N)c1C#N
InChIInChI=1S/C19H16F6N2O/c1-11-3-4-14(13(10-27)12(11)9-26)28-19(24,25)16-7-5-15(2,6-8-16)17(20,21)18(16,22)23/h3-4H,5-8H2,1-2H3
InChIKeySRNLUYJITHNYRY-UHFFFAOYSA-N
XLogP5.56
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.34
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[difluoro-(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl)methoxy]-6-methylbenzene-1,2-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl)methoxy]-6-methylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3-[difluoro-(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl)methoxy]-6-methylbenzene-1,2-dicarbonitrile (CID 88566573) is 3-[difluoro-(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl)methoxy]-6-methylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[difluoro-(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl)methoxy]-6-methylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[difluoro-(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl)methoxy]-6-methylbenzene-1,2-dicarbonitrile is Cc1ccc(OC(F)(F)C23CCC(C)(CC2)C(F)(F)C3(F)F)c(C#N)c1C#N.
What is the InChIKey of 3-[difluoro-(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl)methoxy]-6-methylbenzene-1,2-dicarbonitrile?
The InChIKey is SRNLUYJITHNYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N2O/c1-11-3-4-14(13(10-27)12(11)9-26)28-19(24,25)16-7-5-15(2,6-8-16)17(20,21)18(16,22)23/h3-4H,5-8H2,1-2H3.
What are the key properties of 3-[difluoro-(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl)methoxy]-6-methylbenzene-1,2-dicarbonitrile?
3-[difluoro-(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl)methoxy]-6-methylbenzene-1,2-dicarbonitrile has a molecular weight of 402.34 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl)methoxy]-6-methylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 88566573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).