4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile

C22H14F5NO2 — CID 20654242

IUPAC4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile
SMILESCCOc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(C#N)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C22H14F5NO2/c1-2-29-16-6-3-13(4-7-16)15-9-19(24)21(20(25)10-15)22(26,27)30-17-8-5-14(12-28)18(23)11-17/h3-11H,2H2,1H3
InChIKeyGQQBUPAZZAJWMA-UHFFFAOYSA-N
MW419.35 g/mol
LogP6.17
Rot. Bonds6

About 4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile

4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile (PubChem CID 20654242) has the molecular formula C22H14F5NO2 and a molecular weight of 419.35 g/mol. Its IUPAC name is 4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile
PubChem CID20654242
Molecular FormulaC22H14F5NO2
Molecular Weight419.35 g/mol
Exact Mass419.09
IUPAC Name4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile
SMILESCCOc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(C#N)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C22H14F5NO2/c1-2-29-16-6-3-13(4-7-16)15-9-19(24)21(20(25)10-15)22(26,27)30-17-8-5-14(12-28)18(23)11-17/h3-11H,2H2,1H3
InChIKeyGQQBUPAZZAJWMA-UHFFFAOYSA-N
XLogP6.17
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene
CID 129036487
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[2-[4-(4-ethoxyphenyl)-2,6-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036769
4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 59328863
2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 129036736
4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 58383569
5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036823
2-fluoro-4-(trifluoromethoxy)benzonitrile
CID 66523443
4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile
CID 59328029
5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036723
4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
CID 58383698
4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]phenyl]-2-fluorophenyl]-2-fluorobenzonitrile
CID 59328600
2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile
CID 101497715

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile (CID 20654242) is 4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile is CCOc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(C#N)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile?
The InChIKey is GQQBUPAZZAJWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F5NO2/c1-2-29-16-6-3-13(4-7-16)15-9-19(24)21(20(25)10-15)22(26,27)30-17-8-5-14(12-28)18(23)11-17/h3-11H,2H2,1H3.
What are the key properties of 4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile?
4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile has a molecular weight of 419.35 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 20654242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).