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

C24H31F2NO2 — CID 23052130

IUPAC(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(C2CCC(C(=O)Oc3ccc(C#N)c(F)c3F)CC2)CC1
InChIInChI=1S/C24H31F2NO2/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)24(28)29-21-14-13-20(15-27)22(25)23(21)26/h13-14,16-19H,2-12H2,1H3
InChIKeyZTXKCMORXMHTKE-UHFFFAOYSA-N
MW403.51 g/mol
LogP6.54
Rot. Bonds6

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

(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 23052130) has the molecular formula C24H31F2NO2 and a molecular weight of 403.51 g/mol. Its IUPAC name is (4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID23052130
Molecular FormulaC24H31F2NO2
Molecular Weight403.51 g/mol
Exact Mass403.23
IUPAC Name(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(C2CCC(C(=O)Oc3ccc(C#N)c(F)c3F)CC2)CC1
InChIInChI=1S/C24H31F2NO2/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)24(28)29-21-14-13-20(15-27)22(25)23(21)26/h13-14,16-19H,2-12H2,1H3
InChIKeyZTXKCMORXMHTKE-UHFFFAOYSA-N
XLogP6.54
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
(4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868475
[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
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
(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
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate
CID 19103692
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917
2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639251
(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 19765481
(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 23052125
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate (CID 23052130) is (4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate is CCCCC1CCC(C2CCC(C(=O)Oc3ccc(C#N)c(F)c3F)CC2)CC1.
What is the InChIKey of (4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is ZTXKCMORXMHTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2NO2/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)24(28)29-21-14-13-20(15-27)22(25)23(21)26/h13-14,16-19H,2-12H2,1H3.
What are the key properties of (4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 403.51 g/mol, XLogP of 6.54, 6 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-butylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23052130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).