4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile

C25H27F4NO — CID 139812818

IUPAC4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile
SMILESCCCCCC1CCC(c2ccc(OC(F)(F)c3cc(F)c(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C25H27F4NO/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-21(13-11-19)31-25(28,29)20-14-23(26)22(16-30)24(27)15-20/h10-15,17-18H,2-9H2,1H3
InChIKeyFXIRLSKUKRXUCS-UHFFFAOYSA-N
MW433.49 g/mol
LogP7.82
Rot. Bonds8

About 4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile

4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile (PubChem CID 139812818) has the molecular formula C25H27F4NO and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile
PubChem CID139812818
Molecular FormulaC25H27F4NO
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile
SMILESCCCCCC1CCC(c2ccc(OC(F)(F)c3cc(F)c(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C25H27F4NO/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-21(13-11-19)31-25(28,29)20-14-23(26)22(16-30)24(27)15-20/h10-15,17-18H,2-9H2,1H3
InChIKeyFXIRLSKUKRXUCS-UHFFFAOYSA-N
XLogP7.82
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.49
LogP ≤ 57.82
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

4-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70177571
4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215
4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176379
4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 20654222
5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 70173191
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2,6-dimethylphenol
CID 121323745
1-[difluoro-(4-fluorophenoxy)methyl]-4-(4-propylcyclohexyl)benzene
CID 19064157
4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
CID 67595253
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane
CID 160811694
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
CID 66824344

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile (CID 139812818) is 4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile is CCCCCC1CCC(c2ccc(OC(F)(F)c3cc(F)c(C#N)c(F)c3)cc2)CC1.
What is the InChIKey of 4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile?
The InChIKey is FXIRLSKUKRXUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4NO/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-21(13-11-19)31-25(28,29)20-14-23(26)22(16-30)24(27)15-20/h10-15,17-18H,2-9H2,1H3.
What are the key properties of 4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile?
4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile has a molecular weight of 433.49 g/mol, XLogP of 7.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 139812818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).