4-[[6-[2-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]methoxy]benzonitrile

C22H16F4N2O2 — CID 162571951

IUPAC4-[[6-[2-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]methoxy]benzonitrile
SMILESCC1CC(F)=CC(F)=C1C(=O)C(F)(F)c1ccc(COc2ccc(C#N)cc2)cn1
InChIInChI=1S/C22H16F4N2O2/c1-13-8-16(23)9-18(24)20(13)21(29)22(25,26)19-7-4-15(11-28-19)12-30-17-5-2-14(10-27)3-6-17/h2-7,9,11,13H,8,12H2,1H3
InChIKeyRGAZIFWPYMEFFY-UHFFFAOYSA-N
MW416.37 g/mol
LogP5.31
Rot. Bonds6

About 4-[[6-[2-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]methoxy]benzonitrile

4-[[6-[2-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]methoxy]benzonitrile (PubChem CID 162571951) has the molecular formula C22H16F4N2O2 and a molecular weight of 416.37 g/mol. Its IUPAC name is 4-[[6-[2-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[6-[2-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]methoxy]benzonitrile
PubChem CID162571951
Molecular FormulaC22H16F4N2O2
Molecular Weight416.37 g/mol
Exact Mass416.11
IUPAC Name4-[[6-[2-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]methoxy]benzonitrile
SMILESCC1CC(F)=CC(F)=C1C(=O)C(F)(F)c1ccc(COc2ccc(C#N)cc2)cn1
InChIInChI=1S/C22H16F4N2O2/c1-13-8-16(23)9-18(24)20(13)21(29)22(25,26)19-7-4-15(11-28-19)12-30-17-5-2-14(10-27)3-6-17/h2-7,9,11,13H,8,12H2,1H3
InChIKeyRGAZIFWPYMEFFY-UHFFFAOYSA-N
XLogP5.31
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.37
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]methoxy]benzonitrile?
The IUPAC name of 4-[[6-[2-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]methoxy]benzonitrile (CID 162571951) is 4-[[6-[2-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[6-[2-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]methoxy]benzonitrile?
The canonical SMILES for 4-[[6-[2-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]methoxy]benzonitrile is CC1CC(F)=CC(F)=C1C(=O)C(F)(F)c1ccc(COc2ccc(C#N)cc2)cn1.
What is the InChIKey of 4-[[6-[2-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]methoxy]benzonitrile?
The InChIKey is RGAZIFWPYMEFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O2/c1-13-8-16(23)9-18(24)20(13)21(29)22(25,26)19-7-4-15(11-28-19)12-30-17-5-2-14(10-27)3-6-17/h2-7,9,11,13H,8,12H2,1H3.
What are the key properties of 4-[[6-[2-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]methoxy]benzonitrile?
4-[[6-[2-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]methoxy]benzonitrile has a molecular weight of 416.37 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-(2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]methoxy]benzonitrile is sourced from PubChem (CID 162571951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).