2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile

C26H31F2NO2 — CID 23052126

IUPAC2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile
SMILESCCCCCCOc1ccc(C2CCC(COc3ccc(C#N)c(F)c3F)CC2)cc1
InChIInChI=1S/C26H31F2NO2/c1-2-3-4-5-16-30-23-13-10-21(11-14-23)20-8-6-19(7-9-20)18-31-24-15-12-22(17-29)25(27)26(24)28/h10-15,19-20H,2-9,16,18H2,1H3
InChIKeyDHEHEVXXXRVSHH-UHFFFAOYSA-N
MW427.54 g/mol
LogP7.15
Rot. Bonds10

About 2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile

2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile (PubChem CID 23052126) has the molecular formula C26H31F2NO2 and a molecular weight of 427.54 g/mol. Its IUPAC name is 2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile
PubChem CID23052126
Molecular FormulaC26H31F2NO2
Molecular Weight427.54 g/mol
Exact Mass427.23
IUPAC Name2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile
SMILESCCCCCCOc1ccc(C2CCC(COc3ccc(C#N)c(F)c3F)CC2)cc1
InChIInChI=1S/C26H31F2NO2/c1-2-3-4-5-16-30-23-13-10-21(11-14-23)20-8-6-19(7-9-20)18-31-24-15-12-22(17-29)25(27)26(24)28/h10-15,19-20H,2-9,16,18H2,1H3
InChIKeyDHEHEVXXXRVSHH-UHFFFAOYSA-N
XLogP7.15
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-[[4-(4-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639252
2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639251
2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzonitrile
CID 23052003
4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile
CID 23052033
2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile
CID 23052009
1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67865166
2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene
CID 67865371
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile
CID 139762011
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile?
The IUPAC name of 2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile (CID 23052126) is 2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile?
The canonical SMILES for 2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile is CCCCCCOc1ccc(C2CCC(COc3ccc(C#N)c(F)c3F)CC2)cc1.
What is the InChIKey of 2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile?
The InChIKey is DHEHEVXXXRVSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2NO2/c1-2-3-4-5-16-30-23-13-10-21(11-14-23)20-8-6-19(7-9-20)18-31-24-15-12-22(17-29)25(27)26(24)28/h10-15,19-20H,2-9,16,18H2,1H3.
What are the key properties of 2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile?
2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile has a molecular weight of 427.54 g/mol, XLogP of 7.15, 10 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-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile is sourced from PubChem (CID 23052126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).