(3-chloro-4-fluorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate

C21H21ClF2O2 — CID 14766650

IUPAC(3-chloro-4-fluorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate
SMILESCCC1CCC(c2ccc(C(=O)Oc3ccc(F)c(Cl)c3)c(F)c2)CC1
InChIInChI=1S/C21H21ClF2O2/c1-2-13-3-5-14(6-4-13)15-7-9-17(20(24)11-15)21(25)26-16-8-10-19(23)18(22)12-16/h7-14H,2-6H2,1H3
InChIKeyVRSXBLULDXDWES-UHFFFAOYSA-N
MW378.85 g/mol
LogP6.52
Rot. Bonds4

About (3-chloro-4-fluorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate

(3-chloro-4-fluorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate (PubChem CID 14766650) has the molecular formula C21H21ClF2O2 and a molecular weight of 378.85 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate
PubChem CID14766650
Molecular FormulaC21H21ClF2O2
Molecular Weight378.85 g/mol
Exact Mass378.12
IUPAC Name(3-chloro-4-fluorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate
SMILESCCC1CCC(c2ccc(C(=O)Oc3ccc(F)c(Cl)c3)c(F)c2)CC1
InChIInChI=1S/C21H21ClF2O2/c1-2-13-3-5-14(6-4-13)15-7-9-17(20(24)11-15)21(25)26-16-8-10-19(23)18(22)12-16/h7-14H,2-6H2,1H3
InChIKeyVRSXBLULDXDWES-UHFFFAOYSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.85
LogP ≤ 56.52
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-chloro-4-fluorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate?
The IUPAC name of (3-chloro-4-fluorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate (CID 14766650) is (3-chloro-4-fluorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate.
What is the SMILES notation for (3-chloro-4-fluorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate?
The canonical SMILES for (3-chloro-4-fluorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate is CCC1CCC(c2ccc(C(=O)Oc3ccc(F)c(Cl)c3)c(F)c2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate?
The InChIKey is VRSXBLULDXDWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2O2/c1-2-13-3-5-14(6-4-13)15-7-9-17(20(24)11-15)21(25)26-16-8-10-19(23)18(22)12-16/h7-14H,2-6H2,1H3.
What are the key properties of (3-chloro-4-fluorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate?
(3-chloro-4-fluorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate has a molecular weight of 378.85 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl) 4-(4-ethylcyclohexyl)-2-fluorobenzoate is sourced from PubChem (CID 14766650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).