(4-fluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate

C22H23F3O2 — CID 23391222

IUPAC(4-fluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2cc(F)c(C(=O)Oc3ccc(F)cc3)c(F)c2)CC1
InChIInChI=1S/C22H23F3O2/c1-2-3-14-4-6-15(7-5-14)16-12-19(24)21(20(25)13-16)22(26)27-18-10-8-17(23)9-11-18/h8-15H,2-7H2,1H3
InChIKeyQMWXDULQCGVFDB-UHFFFAOYSA-N
MW376.42 g/mol
LogP6.40
Rot. Bonds5

About (4-fluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate

(4-fluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate (PubChem CID 23391222) has the molecular formula C22H23F3O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is (4-fluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-fluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
PubChem CID23391222
Molecular FormulaC22H23F3O2
Molecular Weight376.42 g/mol
Exact Mass376.17
IUPAC Name(4-fluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2cc(F)c(C(=O)Oc3ccc(F)cc3)c(F)c2)CC1
InChIInChI=1S/C22H23F3O2/c1-2-3-14-4-6-15(7-5-14)16-12-19(24)21(20(25)13-16)22(26)27-18-10-8-17(23)9-11-18/h8-15H,2-7H2,1H3
InChIKeyQMWXDULQCGVFDB-UHFFFAOYSA-N
XLogP6.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 56.40
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 (4-fluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate?
The IUPAC name of (4-fluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate (CID 23391222) is (4-fluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for (4-fluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for (4-fluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate is CCCC1CCC(c2cc(F)c(C(=O)Oc3ccc(F)cc3)c(F)c2)CC1.
What is the InChIKey of (4-fluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate?
The InChIKey is QMWXDULQCGVFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O2/c1-2-3-14-4-6-15(7-5-14)16-12-19(24)21(20(25)13-16)22(26)27-18-10-8-17(23)9-11-18/h8-15H,2-7H2,1H3.
What are the key properties of (4-fluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate?
(4-fluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate has a molecular weight of 376.42 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 23391222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).