4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane

C16H13F4NO — CID 158309078

IUPAC4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane
SMILESC.Cc1ccc(C(F)(F)Oc2cc(F)c(C#N)c(F)c2)cc1
InChIInChI=1S/C15H9F4NO.CH4/c1-9-2-4-10(5-3-9)15(18,19)21-11-6-13(16)12(8-20)14(17)7-11;/h2-7H,1H3;1H4
InChIKeyGNLKJJIXDFPOQJ-UHFFFAOYSA-N
MW311.28 g/mol
LogP4.91
Rot. Bonds3

About 4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane

4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane (PubChem CID 158309078) has the molecular formula C16H13F4NO and a molecular weight of 311.28 g/mol. Its IUPAC name is 4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane.

Molecular Properties

Compound Name4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane
PubChem CID158309078
Molecular FormulaC16H13F4NO
Molecular Weight311.28 g/mol
Exact Mass311.09
IUPAC Name4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane
SMILESC.Cc1ccc(C(F)(F)Oc2cc(F)c(C#N)c(F)c2)cc1
InChIInChI=1S/C15H9F4NO.CH4/c1-9-2-4-10(5-3-9)15(18,19)21-11-6-13(16)12(8-20)14(17)7-11;/h2-7H,1H3;1H4
InChIKeyGNLKJJIXDFPOQJ-UHFFFAOYSA-N
XLogP4.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane?
The IUPAC name of 4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane (CID 158309078) is 4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane.
What is the SMILES notation for 4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane?
The canonical SMILES for 4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane is C.Cc1ccc(C(F)(F)Oc2cc(F)c(C#N)c(F)c2)cc1.
What is the InChIKey of 4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane?
The InChIKey is GNLKJJIXDFPOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4NO.CH4/c1-9-2-4-10(5-3-9)15(18,19)21-11-6-13(16)12(8-20)14(17)7-11;/h2-7H,1H3;1H4.
What are the key properties of 4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane?
4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane has a molecular weight of 311.28 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane is sourced from PubChem (CID 158309078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).