4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile

C37H33F6NO — CID 59328707

IUPAC4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(C#N)cc5)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C37H33F6NO/c1-2-3-4-5-23-6-10-25(11-7-23)27-14-16-31(32(38)18-27)28-19-34(40)36(35(41)20-28)37(42,43)45-29-15-17-30(33(39)21-29)26-12-8-24(22-44)9-13-26/h8-9,12-21,23,25H,2-7,10-11H2,1H3
InChIKeyMIYGCWRDGRIJBI-UHFFFAOYSA-N
MW621.67 g/mol
LogP11.43
Rot. Bonds10

About 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile

4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile (PubChem CID 59328707) has the molecular formula C37H33F6NO and a molecular weight of 621.67 g/mol. Its IUPAC name is 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile
PubChem CID59328707
Molecular FormulaC37H33F6NO
Molecular Weight621.67 g/mol
Exact Mass621.25
IUPAC Name4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(C#N)cc5)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C37H33F6NO/c1-2-3-4-5-23-6-10-25(11-7-23)27-14-16-31(32(38)18-27)28-19-34(40)36(35(41)20-28)37(42,43)45-29-15-17-30(33(39)21-29)26-12-8-24(22-44)9-13-26/h8-9,12-21,23,25H,2-7,10-11H2,1H3
InChIKeyMIYGCWRDGRIJBI-UHFFFAOYSA-N
XLogP11.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.67
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene
CID 59328176
2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 59330059
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 59328460
2-[[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 59328902
2-[[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 59329314
4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 58383569
2-butyl-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59328375
5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene
CID 59330126
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 59329654
2-[(4-ethyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 59328668
4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
CID 58383698
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-octylcyclohexyl)phenyl]phenyl]benzene
CID 59328278

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile?
The IUPAC name of 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile (CID 59328707) is 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile?
The canonical SMILES for 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile is CCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(C#N)cc5)c(F)c4)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile?
The InChIKey is MIYGCWRDGRIJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F6NO/c1-2-3-4-5-23-6-10-25(11-7-23)27-14-16-31(32(38)18-27)28-19-34(40)36(35(41)20-28)37(42,43)45-29-15-17-30(33(39)21-29)26-12-8-24(22-44)9-13-26/h8-9,12-21,23,25H,2-7,10-11H2,1H3.
What are the key properties of 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile?
4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile has a molecular weight of 621.67 g/mol, XLogP of 11.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]benzonitrile is sourced from PubChem (CID 59328707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).