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

C26H37F2NO2 — CID 18639252

IUPAC2,3-difluoro-4-[[4-(4-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile
SMILESCCCCCCOC1CCC(C2CCC(COc3ccc(C#N)c(F)c3F)CC2)CC1
InChIInChI=1S/C26H37F2NO2/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/h12,15,19-21,23H,2-11,13-14,16,18H2,1H3
InChIKeyCLHQGYNCTRNERI-UHFFFAOYSA-N
MW433.58 g/mol
LogP7.18
Rot. Bonds10

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

2,3-difluoro-4-[[4-(4-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile (PubChem CID 18639252) has the molecular formula C26H37F2NO2 and a molecular weight of 433.58 g/mol. Its IUPAC name is 2,3-difluoro-4-[[4-(4-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-[[4-(4-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile
PubChem CID18639252
Molecular FormulaC26H37F2NO2
Molecular Weight433.58 g/mol
Exact Mass433.28
IUPAC Name2,3-difluoro-4-[[4-(4-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile
SMILESCCCCCCOC1CCC(C2CCC(COc3ccc(C#N)c(F)c3F)CC2)CC1
InChIInChI=1S/C26H37F2NO2/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/h12,15,19-21,23H,2-11,13-14,16,18H2,1H3
InChIKeyCLHQGYNCTRNERI-UHFFFAOYSA-N
XLogP7.18
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 57.18
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-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639251
2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile
CID 23052126
2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzonitrile
CID 23052003
4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile
CID 23052033
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
1-(cyclopropylmethoxy)-2,3-difluoro-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]benzene
CID 162428612
2-fluoro-1-(4-fluorophenyl)-3-[(4-hexoxycyclohexyl)methoxy]benzene
CID 173376489
1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-propoxybenzene
CID 19792980
2-[4-[(4-butoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967423
1-butoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-ethoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxybenzene
CID 145231747

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[[4-(4-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile?
The IUPAC name of 2,3-difluoro-4-[[4-(4-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile (CID 18639252) is 2,3-difluoro-4-[[4-(4-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-[[4-(4-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile?
The canonical SMILES for 2,3-difluoro-4-[[4-(4-hexoxycyclohexyl)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-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile?
The InChIKey is CLHQGYNCTRNERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2NO2/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/h12,15,19-21,23H,2-11,13-14,16,18H2,1H3.
What are the key properties of 2,3-difluoro-4-[[4-(4-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile?
2,3-difluoro-4-[[4-(4-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile has a molecular weight of 433.58 g/mol, XLogP of 7.18, 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-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile is sourced from PubChem (CID 18639252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).