(2,6-difluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate

C21H23F2NO2 — CID 19765749

IUPAC(2,6-difluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc(F)nc3F)cc2)CC1
InChIInChI=1S/C21H23F2NO2/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)21(25)26-18-12-13-19(22)24-20(18)23/h8-15H,2-7H2,1H3
InChIKeyLOSKYCLZFAPDOW-UHFFFAOYSA-N
MW359.42 g/mol
LogP5.65
Rot. Bonds5

About (2,6-difluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate

(2,6-difluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate (PubChem CID 19765749) has the molecular formula C21H23F2NO2 and a molecular weight of 359.42 g/mol. Its IUPAC name is (2,6-difluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name(2,6-difluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate
PubChem CID19765749
Molecular FormulaC21H23F2NO2
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name(2,6-difluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc(F)nc3F)cc2)CC1
InChIInChI=1S/C21H23F2NO2/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)21(25)26-18-12-13-19(22)24-20(18)23/h8-15H,2-7H2,1H3
InChIKeyLOSKYCLZFAPDOW-UHFFFAOYSA-N
XLogP5.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.42
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate?
The IUPAC name of (2,6-difluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate (CID 19765749) is (2,6-difluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for (2,6-difluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for (2,6-difluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate is CCCC1CCC(c2ccc(C(=O)Oc3ccc(F)nc3F)cc2)CC1.
What is the InChIKey of (2,6-difluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate?
The InChIKey is LOSKYCLZFAPDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO2/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)21(25)26-18-12-13-19(22)24-20(18)23/h8-15H,2-7H2,1H3.
What are the key properties of (2,6-difluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate?
(2,6-difluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate has a molecular weight of 359.42 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 19765749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).