4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile

C29H25F6NO — CID 20654222

IUPAC4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
SMILESCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(C#N)c(F)c4)c(F)c3)cc2)CC1
InChIInChI=1S/C29H25F6NO/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-26(32)28(27(33)13-21)29(34,35)37-22-14-24(30)23(16-36)25(31)15-22/h8-15,17-18H,2-7H2,1H3
InChIKeyJPCLBWZDVPCDOH-UHFFFAOYSA-N
MW517.51 g/mol
LogP8.98
Rot. Bonds7

About 4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile

4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile (PubChem CID 20654222) has the molecular formula C29H25F6NO and a molecular weight of 517.51 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
PubChem CID20654222
Molecular FormulaC29H25F6NO
Molecular Weight517.51 g/mol
Exact Mass517.18
IUPAC Name4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
SMILESCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(C#N)c(F)c4)c(F)c3)cc2)CC1
InChIInChI=1S/C29H25F6NO/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-26(32)28(27(33)13-21)29(34,35)37-22-14-24(30)23(16-36)25(31)15-22/h8-15,17-18H,2-7H2,1H3
InChIKeyJPCLBWZDVPCDOH-UHFFFAOYSA-N
XLogP8.98
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile with MolForge

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Related Compounds

1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-propylcycloheptane
CID 118360369
2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
CID 102416028
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene
CID 134222832
1-butyl-4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]cycloheptane
CID 118360348
[4-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]cyclohexyl]methylsilane
CID 123233909
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20653816
4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70177571
4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile
CID 139812818
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-octylcyclohexyl)phenyl]phenyl]benzene
CID 59328278
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 59328460
4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176379
2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 20654174

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile (CID 20654222) is 4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile is CCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(C#N)c(F)c4)c(F)c3)cc2)CC1.
What is the InChIKey of 4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
The InChIKey is JPCLBWZDVPCDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F6NO/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-26(32)28(27(33)13-21)29(34,35)37-22-14-24(30)23(16-36)25(31)15-22/h8-15,17-18H,2-7H2,1H3.
What are the key properties of 4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?
4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile has a molecular weight of 517.51 g/mol, XLogP of 8.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile is sourced from PubChem (CID 20654222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).