2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile

C23H25F2NO2 — CID 23052009

IUPAC2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile
SMILESCCCOC1CCC(c2ccc(COc3ccc(C#N)c(F)c3F)cc2)CC1
InChIInChI=1S/C23H25F2NO2/c1-2-13-27-20-10-7-18(8-11-20)17-5-3-16(4-6-17)15-28-21-12-9-19(14-26)22(24)23(21)25/h3-6,9,12,18,20H,2,7-8,10-11,13,15H2,1H3
InChIKeyNJVMJVIRJJCBKS-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.87
Rot. Bonds7

About 2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile

2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile (PubChem CID 23052009) has the molecular formula C23H25F2NO2 and a molecular weight of 385.45 g/mol. Its IUPAC name is 2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile
PubChem CID23052009
Molecular FormulaC23H25F2NO2
Molecular Weight385.45 g/mol
Exact Mass385.19
IUPAC Name2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile
SMILESCCCOC1CCC(c2ccc(COc3ccc(C#N)c(F)c3F)cc2)CC1
InChIInChI=1S/C23H25F2NO2/c1-2-13-27-20-10-7-18(8-11-20)17-5-3-16(4-6-17)15-28-21-12-9-19(14-26)22(24)23(21)25/h3-6,9,12,18,20H,2,7-8,10-11,13,15H2,1H3
InChIKeyNJVMJVIRJJCBKS-UHFFFAOYSA-N
XLogP5.87
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(4-ethoxycyclohexyl)phenyl]methoxy]-2,3-difluorobenzonitrile
CID 23051958
2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile
CID 23052126
2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile
CID 23051969
(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 23052125
2,3-difluoro-4-[[4-(4-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639252
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate
CID 19103692
2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzonitrile
CID 23052003
4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile
CID 23052033
1-ethoxy-2,3-difluoro-4-[[4-(4-propylphenyl)cyclohexyl]methoxy]benzene
CID 118595885
2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene
CID 67865371
1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
CID 19983746
2,3-difluoro-1-propoxy-4-[4-[(E)-2-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]benzene
CID 154607073

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile?
The IUPAC name of 2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile (CID 23052009) is 2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile?
The canonical SMILES for 2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile is CCCOC1CCC(c2ccc(COc3ccc(C#N)c(F)c3F)cc2)CC1.
What is the InChIKey of 2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile?
The InChIKey is NJVMJVIRJJCBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO2/c1-2-13-27-20-10-7-18(8-11-20)17-5-3-16(4-6-17)15-28-21-12-9-19(14-26)22(24)23(21)25/h3-6,9,12,18,20H,2,7-8,10-11,13,15H2,1H3.
What are the key properties of 2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile?
2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile has a molecular weight of 385.45 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile is sourced from PubChem (CID 23052009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).