(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate

C28H39F2NO2 — CID 23051994

IUPAC(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(C#N)c(F)c3F)CC2)CC1
InChIInChI=1S/C28H39F2NO2/c1-2-3-4-5-6-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)28(32)33-25-18-17-24(19-31)26(29)27(25)30/h17-18,20-23H,2-16H2,1H3
InChIKeyCDSKZTIHYIFBML-UHFFFAOYSA-N
MW459.62 g/mol
LogP8.11
Rot. Bonds10

About (4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate

(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 23051994) has the molecular formula C28H39F2NO2 and a molecular weight of 459.62 g/mol. Its IUPAC name is (4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID23051994
Molecular FormulaC28H39F2NO2
Molecular Weight459.62 g/mol
Exact Mass459.29
IUPAC Name(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(C#N)c(F)c3F)CC2)CC1
InChIInChI=1S/C28H39F2NO2/c1-2-3-4-5-6-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)28(32)33-25-18-17-24(19-31)26(29)27(25)30/h17-18,20-23H,2-16H2,1H3
InChIKeyCDSKZTIHYIFBML-UHFFFAOYSA-N
XLogP8.11
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639251
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
CID 19103628
(4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868475
(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 23052125
(4-cyano-2,3-difluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 139869151
(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
CID 22359273
(2,3-dicyano-4-hexoxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 3971090

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate (CID 23051994) is (4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate is CCCCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(C#N)c(F)c3F)CC2)CC1.
What is the InChIKey of (4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is CDSKZTIHYIFBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2NO2/c1-2-3-4-5-6-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)28(32)33-25-18-17-24(19-31)26(29)27(25)30/h17-18,20-23H,2-16H2,1H3.
What are the key properties of (4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate?
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 459.62 g/mol, XLogP of 8.11, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23051994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).