4-[4-[[4-(4-cyano-2-fluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile

C27H10F8N2O — CID 163388807

IUPAC4-[4-[[4-(4-cyano-2-fluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(C#N)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C27H10F8N2O/c28-20-5-13(11-36)1-3-17(20)15-8-24(32)26(25(33)9-15)27(34,35)38-16-2-4-18(23(31)10-16)14-6-21(29)19(12-37)22(30)7-14/h1-10H
InChIKeyUVCDBBFYWRQRAZ-UHFFFAOYSA-N
MW530.37 g/mol
LogP7.73
Rot. Bonds5

About 4-[4-[[4-(4-cyano-2-fluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile

4-[4-[[4-(4-cyano-2-fluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile (PubChem CID 163388807) has the molecular formula C27H10F8N2O and a molecular weight of 530.37 g/mol. Its IUPAC name is 4-[4-[[4-(4-cyano-2-fluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[[4-(4-cyano-2-fluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile
PubChem CID163388807
Molecular FormulaC27H10F8N2O
Molecular Weight530.37 g/mol
Exact Mass530.07
IUPAC Name4-[4-[[4-(4-cyano-2-fluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(C#N)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C27H10F8N2O/c28-20-5-13(11-36)1-3-17(20)15-8-24(32)26(25(33)9-15)27(34,35)38-16-2-4-18(23(31)10-16)14-6-21(29)19(12-37)22(30)7-14/h1-10H
InChIKeyUVCDBBFYWRQRAZ-UHFFFAOYSA-N
XLogP7.73
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.37
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 20752077
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile
CID 142414266
5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036442
4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile
CID 59328707
4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile
CID 59328207
4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorobenzaldehyde
CID 122500654
5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 129037017
4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 59328863
5-(2,4-difluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 58738363
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene
CID 129037014
4-[4-[4-[[2,6-difluoro-4-(4-pentylphenyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]benzonitrile
CID 59328759
2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 162612873

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-cyano-2-fluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[4-[[4-(4-cyano-2-fluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile (CID 163388807) is 4-[4-[[4-(4-cyano-2-fluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[4-[[4-(4-cyano-2-fluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[4-[[4-(4-cyano-2-fluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile is N#Cc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(C#N)c(F)c4)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 4-[4-[[4-(4-cyano-2-fluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile?
The InChIKey is UVCDBBFYWRQRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H10F8N2O/c28-20-5-13(11-36)1-3-17(20)15-8-24(32)26(25(33)9-15)27(34,35)38-16-2-4-18(23(31)10-16)14-6-21(29)19(12-37)22(30)7-14/h1-10H.
What are the key properties of 4-[4-[[4-(4-cyano-2-fluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile?
4-[4-[[4-(4-cyano-2-fluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile has a molecular weight of 530.37 g/mol, XLogP of 7.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-cyano-2-fluorophenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 163388807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).