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

C23H27F2NO2 — CID 19765686

IUPAC(2,6-difluoro-3-pyridinyl) 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(F)nc3F)cc2)CC1
InChIInChI=1S/C23H27F2NO2/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)23(27)28-20-14-15-21(24)26-22(20)25/h10-17H,2-9H2,1H3
InChIKeyJMRMJKJGKVUQDT-UHFFFAOYSA-N
MW387.47 g/mol
LogP6.43
Rot. Bonds7

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

(2,6-difluoro-3-pyridinyl) 4-(4-pentylcyclohexyl)benzoate (PubChem CID 19765686) has the molecular formula C23H27F2NO2 and a molecular weight of 387.47 g/mol. Its IUPAC name is (2,6-difluoro-3-pyridinyl) 4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name(2,6-difluoro-3-pyridinyl) 4-(4-pentylcyclohexyl)benzoate
PubChem CID19765686
Molecular FormulaC23H27F2NO2
Molecular Weight387.47 g/mol
Exact Mass387.20
IUPAC Name(2,6-difluoro-3-pyridinyl) 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(F)nc3F)cc2)CC1
InChIInChI=1S/C23H27F2NO2/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)23(27)28-20-14-15-21(24)26-22(20)25/h10-17H,2-9H2,1H3
InChIKeyJMRMJKJGKVUQDT-UHFFFAOYSA-N
XLogP6.43
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-pyridinyl) 4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of (2,6-difluoro-3-pyridinyl) 4-(4-pentylcyclohexyl)benzoate (CID 19765686) is (2,6-difluoro-3-pyridinyl) 4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for (2,6-difluoro-3-pyridinyl) 4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for (2,6-difluoro-3-pyridinyl) 4-(4-pentylcyclohexyl)benzoate is CCCCCC1CCC(c2ccc(C(=O)Oc3ccc(F)nc3F)cc2)CC1.
What is the InChIKey of (2,6-difluoro-3-pyridinyl) 4-(4-pentylcyclohexyl)benzoate?
The InChIKey is JMRMJKJGKVUQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2NO2/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)23(27)28-20-14-15-21(24)26-22(20)25/h10-17H,2-9H2,1H3.
What are the key properties of (2,6-difluoro-3-pyridinyl) 4-(4-pentylcyclohexyl)benzoate?
(2,6-difluoro-3-pyridinyl) 4-(4-pentylcyclohexyl)benzoate has a molecular weight of 387.47 g/mol, XLogP of 6.43, 7 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-pentylcyclohexyl)benzoate is sourced from PubChem (CID 19765686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).