(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate

C24H26F4O2 — CID 22886782

IUPAC(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
SMILESCCCC1CCC(CCc2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C24H26F4O2/c1-2-3-15-4-6-16(7-5-15)8-9-17-10-11-19(20(25)12-17)24(29)30-18-13-21(26)23(28)22(27)14-18/h10-16H,2-9H2,1H3
InChIKeyHRYLVFNXYXATQV-UHFFFAOYSA-N
MW422.46 g/mol
LogP7.00
Rot. Bonds7

About (3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate

(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate (PubChem CID 22886782) has the molecular formula C24H26F4O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
PubChem CID22886782
Molecular FormulaC24H26F4O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
SMILESCCCC1CCC(CCc2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C24H26F4O2/c1-2-3-15-4-6-16(7-5-15)8-9-17-10-11-19(20(25)12-17)24(29)30-18-13-21(26)23(28)22(27)14-18/h10-16H,2-9H2,1H3
InChIKeyHRYLVFNXYXATQV-UHFFFAOYSA-N
XLogP7.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.46
LogP ≤ 57.00
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) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate
CID 22886792
(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) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
CID 118858603
(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
(4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate
CID 59048923
[3,5-difluoro-4-(trifluoromethyl)phenyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54352039
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 91162362
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride
CID 18792309
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate (CID 22886782) is (3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate is CCCC1CCC(CCc2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of (3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate?
The InChIKey is HRYLVFNXYXATQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4O2/c1-2-3-15-4-6-16(7-5-15)8-9-17-10-11-19(20(25)12-17)24(29)30-18-13-21(26)23(28)22(27)14-18/h10-16H,2-9H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate?
(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate has a molecular weight of 422.46 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate is sourced from PubChem (CID 22886782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).