(4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate

C26H28F3NO2 — CID 139708596

IUPAC(4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate
SMILESCCCC1CCC(C(C)Cc2cc(F)c(C(=O)Oc3ccc(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C26H28F3NO2/c1-3-4-17-5-7-19(8-6-17)16(2)11-18-12-23(28)25(24(29)13-18)26(31)32-21-10-9-20(15-30)22(27)14-21/h9-10,12-14,16-17,19H,3-8,11H2,1-2H3
InChIKeyBMPLMAVASOIFQV-UHFFFAOYSA-N
MW443.51 g/mol
LogP6.98
Rot. Bonds7

About (4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate

(4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate (PubChem CID 139708596) has the molecular formula C26H28F3NO2 and a molecular weight of 443.51 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate
PubChem CID139708596
Molecular FormulaC26H28F3NO2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name(4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate
SMILESCCCC1CCC(C(C)Cc2cc(F)c(C(=O)Oc3ccc(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C26H28F3NO2/c1-3-4-17-5-7-19(8-6-17)16(2)11-18-12-23(28)25(24(29)13-18)26(31)32-21-10-9-20(15-30)22(27)14-21/h9-10,12-14,16-17,19H,3-8,11H2,1-2H3
InChIKeyBMPLMAVASOIFQV-UHFFFAOYSA-N
XLogP6.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 56.98
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-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708811
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate
CID 139708789
(4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate
CID 139708812
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
CID 20683350
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
(3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708658
(3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708604
1,2,3-trifluoro-5-[2-(4-propylcyclohexyl)propyl]benzene
CID 139691879
(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate (CID 139708596) is (4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate is CCCC1CCC(C(C)Cc2cc(F)c(C(=O)Oc3ccc(C#N)c(F)c3)c(F)c2)CC1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate?
The InChIKey is BMPLMAVASOIFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO2/c1-3-4-17-5-7-19(8-6-17)16(2)11-18-12-23(28)25(24(29)13-18)26(31)32-21-10-9-20(15-30)22(27)14-21/h9-10,12-14,16-17,19H,3-8,11H2,1-2H3.
What are the key properties of (4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate?
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate has a molecular weight of 443.51 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate is sourced from PubChem (CID 139708596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).