(3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate

C26H30F4O2 — CID 139708604

IUPAC(3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate
SMILESCCCCC1CCC(C(C)Cc2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C26H30F4O2/c1-3-4-5-17-6-9-19(10-7-17)16(2)12-18-8-11-21(22(27)13-18)26(31)32-20-14-23(28)25(30)24(29)15-20/h8,11,13-17,19H,3-7,9-10,12H2,1-2H3
InChIKeyWFKWNOVDYPLNJI-UHFFFAOYSA-N
MW450.52 g/mol
LogP7.64
Rot. Bonds8

About (3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate

(3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate (PubChem CID 139708604) has the molecular formula C26H30F4O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate
PubChem CID139708604
Molecular FormulaC26H30F4O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name(3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate
SMILESCCCCC1CCC(C(C)Cc2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C26H30F4O2/c1-3-4-5-17-6-9-19(10-7-17)16(2)12-18-8-11-21(22(27)13-18)26(31)32-20-14-23(28)25(30)24(29)15-20/h8,11,13-17,19H,3-7,9-10,12H2,1-2H3
InChIKeyWFKWNOVDYPLNJI-UHFFFAOYSA-N
XLogP7.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 57.64
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

(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
(3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708658
(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
CID 22886782
(3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate
CID 22886792
4-[2-(4-butylcyclohexyl)propyl]-2-fluoro-1-methoxybenzene
CID 139708741
(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
1,2,3-trifluoro-5-[2-(4-propylcyclohexyl)propyl]benzene
CID 139691879
(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
CID 118858603
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate
CID 139708596
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate (CID 139708604) is (3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate is CCCCC1CCC(C(C)Cc2ccc(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-butylcyclohexyl)propyl]-2-fluorobenzoate?
The InChIKey is WFKWNOVDYPLNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4O2/c1-3-4-5-17-6-9-19(10-7-17)16(2)12-18-8-11-21(22(27)13-18)26(31)32-20-14-23(28)25(30)24(29)15-20/h8,11,13-17,19H,3-7,9-10,12H2,1-2H3.
What are the key properties of (3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate?
(3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate has a molecular weight of 450.52 g/mol, XLogP of 7.64, 8 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-butylcyclohexyl)propyl]-2-fluorobenzoate is sourced from PubChem (CID 139708604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).