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

C26H37F2NO — CID 18639251

IUPAC2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile
SMILESCCCCCCC1CCC(C2CCC(COc3ccc(C#N)c(F)c3F)CC2)CC1
InChIInChI=1S/C26H37F2NO/c1-2-3-4-5-6-19-7-11-21(12-8-19)22-13-9-20(10-14-22)18-30-24-16-15-23(17-29)25(27)26(24)28/h15-16,19-22H,2-14,18H2,1H3
InChIKeyKIIFXYJMPDVZPE-UHFFFAOYSA-N
MW417.58 g/mol
LogP7.80
Rot. Bonds9

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

2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile (PubChem CID 18639251) has the molecular formula C26H37F2NO and a molecular weight of 417.58 g/mol. Its IUPAC name is 2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile
PubChem CID18639251
Molecular FormulaC26H37F2NO
Molecular Weight417.58 g/mol
Exact Mass417.28
IUPAC Name2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile
SMILESCCCCCCC1CCC(C2CCC(COc3ccc(C#N)c(F)c3F)CC2)CC1
InChIInChI=1S/C26H37F2NO/c1-2-3-4-5-6-19-7-11-21(12-8-19)22-13-9-20(10-14-22)18-30-24-16-15-23(17-29)25(27)26(24)28/h15-16,19-22H,2-14,18H2,1H3
InChIKeyKIIFXYJMPDVZPE-UHFFFAOYSA-N
XLogP7.80
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-difluoro-4-[[4-(4-hexoxycyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639252
2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzonitrile
CID 23052003
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
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile
CID 23052033
2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile
CID 14548547
1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 67895712
2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile
CID 23052126
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130
1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19985174
2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile
CID 14548534

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile?
The IUPAC name of 2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile (CID 18639251) is 2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile?
The canonical SMILES for 2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile is CCCCCCC1CCC(C2CCC(COc3ccc(C#N)c(F)c3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile?
The InChIKey is KIIFXYJMPDVZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2NO/c1-2-3-4-5-6-19-7-11-21(12-8-19)22-13-9-20(10-14-22)18-30-24-16-15-23(17-29)25(27)26(24)28/h15-16,19-22H,2-14,18H2,1H3.
What are the key properties of 2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile?
2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile has a molecular weight of 417.58 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile is sourced from PubChem (CID 18639251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).