4-[[2,6-difluoro-4-(5-methylpyrimidin-2-yl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile

C19H9F6N3O — CID 90211007

IUPAC4-[[2,6-difluoro-4-(5-methylpyrimidin-2-yl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
SMILESCc1cnc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C19H9F6N3O/c1-9-7-27-18(28-8-9)10-2-15(22)17(16(23)3-10)19(24,25)29-11-4-13(20)12(6-26)14(21)5-11/h2-5,7-8H,1H3
InChIKeyFQKBPBYSQWBMKD-UHFFFAOYSA-N
MW409.29 g/mol
LogP5.01
Rot. Bonds4

About 4-[[2,6-difluoro-4-(5-methylpyrimidin-2-yl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile

4-[[2,6-difluoro-4-(5-methylpyrimidin-2-yl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile (PubChem CID 90211007) has the molecular formula C19H9F6N3O and a molecular weight of 409.29 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-(5-methylpyrimidin-2-yl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[2,6-difluoro-4-(5-methylpyrimidin-2-yl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
PubChem CID90211007
Molecular FormulaC19H9F6N3O
Molecular Weight409.29 g/mol
Exact Mass409.06
IUPAC Name4-[[2,6-difluoro-4-(5-methylpyrimidin-2-yl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
SMILESCc1cnc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C19H9F6N3O/c1-9-7-27-18(28-8-9)10-2-15(22)17(16(23)3-10)19(24,25)29-11-4-13(20)12(6-26)14(21)5-11/h2-5,7-8H,1H3
InChIKeyFQKBPBYSQWBMKD-UHFFFAOYSA-N
XLogP5.01
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.29
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine
CID 58090396
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane
CID 143980133
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyridine
CID 58090397
2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine
CID 90210819
4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane
CID 158309078
4-[4-[[4-(4-cyano-2-fluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile
CID 163388807
4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 20654222
2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-methylpyrimidine
CID 138468168
4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 20654242
4-[(4-bromo-2-fluorophenyl)-difluoromethoxy]-2,6-difluorobenzonitrile
CID 142292246
2-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
CID 134222331
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine
CID 141385029

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-(5-methylpyrimidin-2-yl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[[2,6-difluoro-4-(5-methylpyrimidin-2-yl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile (CID 90211007) is 4-[[2,6-difluoro-4-(5-methylpyrimidin-2-yl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[[2,6-difluoro-4-(5-methylpyrimidin-2-yl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[[2,6-difluoro-4-(5-methylpyrimidin-2-yl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile is Cc1cnc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 4-[[2,6-difluoro-4-(5-methylpyrimidin-2-yl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
The InChIKey is FQKBPBYSQWBMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F6N3O/c1-9-7-27-18(28-8-9)10-2-15(22)17(16(23)3-10)19(24,25)29-11-4-13(20)12(6-26)14(21)5-11/h2-5,7-8H,1H3.
What are the key properties of 4-[[2,6-difluoro-4-(5-methylpyrimidin-2-yl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
4-[[2,6-difluoro-4-(5-methylpyrimidin-2-yl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile has a molecular weight of 409.29 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-(5-methylpyrimidin-2-yl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile is sourced from PubChem (CID 90211007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).