(3-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate

C21H22ClFO2 — CID 14766645

IUPAC(3-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate
SMILESCCC1CCC(c2ccc(C(=O)Oc3cccc(Cl)c3)c(F)c2)CC1
InChIInChI=1S/C21H22ClFO2/c1-2-14-6-8-15(9-7-14)16-10-11-19(20(23)12-16)21(24)25-18-5-3-4-17(22)13-18/h3-5,10-15H,2,6-9H2,1H3
InChIKeyYTSREVQFNRUKTJ-UHFFFAOYSA-N
MW360.86 g/mol
LogP6.38
Rot. Bonds4

About (3-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate

(3-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate (PubChem CID 14766645) has the molecular formula C21H22ClFO2 and a molecular weight of 360.86 g/mol. Its IUPAC name is (3-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate.

Molecular Properties

Compound Name(3-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate
PubChem CID14766645
Molecular FormulaC21H22ClFO2
Molecular Weight360.86 g/mol
Exact Mass360.13
IUPAC Name(3-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate
SMILESCCC1CCC(c2ccc(C(=O)Oc3cccc(Cl)c3)c(F)c2)CC1
InChIInChI=1S/C21H22ClFO2/c1-2-14-6-8-15(9-7-14)16-10-11-19(20(23)12-16)21(24)25-18-5-3-4-17(22)13-18/h3-5,10-15H,2,6-9H2,1H3
InChIKeyYTSREVQFNRUKTJ-UHFFFAOYSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.86
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate?
The IUPAC name of (3-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate (CID 14766645) is (3-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate.
What is the SMILES notation for (3-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate?
The canonical SMILES for (3-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate is CCC1CCC(c2ccc(C(=O)Oc3cccc(Cl)c3)c(F)c2)CC1.
What is the InChIKey of (3-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate?
The InChIKey is YTSREVQFNRUKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFO2/c1-2-14-6-8-15(9-7-14)16-10-11-19(20(23)12-16)21(24)25-18-5-3-4-17(22)13-18/h3-5,10-15H,2,6-9H2,1H3.
What are the key properties of (3-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate?
(3-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate has a molecular weight of 360.86 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate is sourced from PubChem (CID 14766645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).