4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile

C21H13F3N2O2 — CID 148511722

IUPAC4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile
SMILESCc1ccc(C(=O)C(F)(F)c2ccc(Oc3ccc(C#N)cc3)cn2)c(F)c1
InChIInChI=1S/C21H13F3N2O2/c1-13-2-8-17(18(22)10-13)20(27)21(23,24)19-9-7-16(12-26-19)28-15-5-3-14(11-25)4-6-15/h2-10,12H,1H3
InChIKeyMMQFMRBSYMENEU-UHFFFAOYSA-N
MW382.34 g/mol
LogP5.17
Rot. Bonds5

About 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile

4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile (PubChem CID 148511722) has the molecular formula C21H13F3N2O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile
PubChem CID148511722
Molecular FormulaC21H13F3N2O2
Molecular Weight382.34 g/mol
Exact Mass382.09
IUPAC Name4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile
SMILESCc1ccc(C(=O)C(F)(F)c2ccc(Oc3ccc(C#N)cc3)cn2)c(F)c1
InChIInChI=1S/C21H13F3N2O2/c1-13-2-8-17(18(22)10-13)20(27)21(23,24)19-9-7-16(12-26-19)28-15-5-3-14(11-25)4-6-15/h2-10,12H,1H3
InChIKeyMMQFMRBSYMENEU-UHFFFAOYSA-N
XLogP5.17
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.34
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile?
The IUPAC name of 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile (CID 148511722) is 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile is Cc1ccc(C(=O)C(F)(F)c2ccc(Oc3ccc(C#N)cc3)cn2)c(F)c1.
What is the InChIKey of 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile?
The InChIKey is MMQFMRBSYMENEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O2/c1-13-2-8-17(18(22)10-13)20(27)21(23,24)19-9-7-16(12-26-19)28-15-5-3-14(11-25)4-6-15/h2-10,12H,1H3.
What are the key properties of 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile?
4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile has a molecular weight of 382.34 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 148511722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).