(3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate

C28H26F4O2 — CID 21052887

IUPAC(3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
SMILESCC(CC1CCC(c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1)c1ccccc1
InChIInChI=1S/C28H26F4O2/c1-17(19-5-3-2-4-6-19)13-18-7-9-20(10-8-18)21-11-12-23(24(29)14-21)28(33)34-22-15-25(30)27(32)26(31)16-22/h2-6,11-12,14-18,20H,7-10,13H2,1H3
InChIKeyIOKSGNJRLQCQEB-UHFFFAOYSA-N
MW470.51 g/mol
LogP7.93
Rot. Bonds6

About (3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate

(3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate (PubChem CID 21052887) has the molecular formula C28H26F4O2 and a molecular weight of 470.51 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
PubChem CID21052887
Molecular FormulaC28H26F4O2
Molecular Weight470.51 g/mol
Exact Mass470.19
IUPAC Name(3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
SMILESCC(CC1CCC(c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1)c1ccccc1
InChIInChI=1S/C28H26F4O2/c1-17(19-5-3-2-4-6-19)13-18-7-9-20(10-8-18)21-11-12-23(24(29)14-21)28(33)34-22-15-25(30)27(32)26(31)16-22/h2-6,11-12,14-18,20H,7-10,13H2,1H3
InChIKeyIOKSGNJRLQCQEB-UHFFFAOYSA-N
XLogP7.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 57.93
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'}

Analyze (3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate (CID 21052887) is (3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate is CC(CC1CCC(c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)CC1)c1ccccc1.
What is the InChIKey of (3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate?
The InChIKey is IOKSGNJRLQCQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4O2/c1-17(19-5-3-2-4-6-19)13-18-7-9-20(10-8-18)21-11-12-23(24(29)14-21)28(33)34-22-15-25(30)27(32)26(31)16-22/h2-6,11-12,14-18,20H,7-10,13H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate?
(3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate has a molecular weight of 470.51 g/mol, XLogP of 7.93, 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) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate is sourced from PubChem (CID 21052887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).