4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile

C22H23F2NO — CID 67595253

IUPAC4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
SMILESCCC1CCC(c2ccc(C(F)(F)Oc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C22H23F2NO/c1-2-16-3-7-18(8-4-16)19-9-11-20(12-10-19)22(23,24)26-21-13-5-17(15-25)6-14-21/h5-6,9-14,16,18H,2-4,7-8H2,1H3
InChIKeyHKLBOHWTXDVYCU-UHFFFAOYSA-N
MW355.43 g/mol
LogP6.37
Rot. Bonds5

About 4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile

4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile (PubChem CID 67595253) has the molecular formula C22H23F2NO and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
PubChem CID67595253
Molecular FormulaC22H23F2NO
Molecular Weight355.43 g/mol
Exact Mass355.17
IUPAC Name4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
SMILESCCC1CCC(c2ccc(C(F)(F)Oc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C22H23F2NO/c1-2-16-3-7-18(8-4-16)19-9-11-20(12-10-19)22(23,24)26-21-13-5-17(15-25)6-14-21/h5-6,9-14,16,18H,2-4,7-8H2,1H3
InChIKeyHKLBOHWTXDVYCU-UHFFFAOYSA-N
XLogP6.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[4-(4-but-2-enylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
CID 70177123
1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864736
1-(difluoromethoxy)-4-[[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-difluoromethoxy]benzene
CID 70178197
1-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-4-ethoxybenzene
CID 153454405
1-[difluoro-(4-fluorophenoxy)methyl]-4-(4-propylcyclohexyl)benzene
CID 19064157
5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 118136060
4-[difluoro-[4-[4-[(Z)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2-fluorobenzonitrile
CID 67593665
4-[difluoro-[4-[4-[(E)-pent-2-enyl]cyclohexyl]phenyl]methoxy]-2,6-difluorobenzonitrile
CID 70176379
4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile
CID 66584989
4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile
CID 139812818
1-(4-ethylcyclohexyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 67779004
3-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]cyclohexyl]propanal
CID 162547849

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile?
The IUPAC name of 4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile (CID 67595253) is 4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile.
What is the SMILES notation for 4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile?
The canonical SMILES for 4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile is CCC1CCC(c2ccc(C(F)(F)Oc3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of 4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile?
The InChIKey is HKLBOHWTXDVYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO/c1-2-16-3-7-18(8-4-16)19-9-11-20(12-10-19)22(23,24)26-21-13-5-17(15-25)6-14-21/h5-6,9-14,16,18H,2-4,7-8H2,1H3.
What are the key properties of 4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile?
4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile has a molecular weight of 355.43 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile is sourced from PubChem (CID 67595253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).