(3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate

C23H24F4O2 — CID 22886792

IUPAC(3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate
SMILESCCC1CCC(CCc2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C23H24F4O2/c1-2-14-3-5-15(6-4-14)7-8-16-9-10-18(19(24)11-16)23(28)29-17-12-20(25)22(27)21(26)13-17/h9-15H,2-8H2,1H3
InChIKeyHLIZTSLFZAYLHN-UHFFFAOYSA-N
MW408.44 g/mol
LogP6.61
Rot. Bonds6

About (3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate

(3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate (PubChem CID 22886792) has the molecular formula C23H24F4O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate
PubChem CID22886792
Molecular FormulaC23H24F4O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name(3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate
SMILESCCC1CCC(CCc2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C23H24F4O2/c1-2-14-3-5-15(6-4-14)7-8-16-9-10-18(19(24)11-16)23(28)29-17-12-20(25)22(27)21(26)13-17/h9-15H,2-8H2,1H3
InChIKeyHLIZTSLFZAYLHN-UHFFFAOYSA-N
XLogP6.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
CID 22886782
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
(3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708604
(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) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
CID 118858603
(4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate
CID 59048923
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride
CID 18792309
(4-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate
CID 14766639
[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate
CID 59247444
(3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate
CID 54127263

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate (CID 22886792) is (3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate is CCC1CCC(CCc2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of (3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate?
The InChIKey is HLIZTSLFZAYLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4O2/c1-2-14-3-5-15(6-4-14)7-8-16-9-10-18(19(24)11-16)23(28)29-17-12-20(25)22(27)21(26)13-17/h9-15H,2-8H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate?
(3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate has a molecular weight of 408.44 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate is sourced from PubChem (CID 22886792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).