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

C20H21F2NO2 — CID 19765783

IUPAC(2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)benzoate
SMILESCCC1CCC(c2ccc(C(=O)Oc3ccc(F)nc3F)cc2)CC1
InChIInChI=1S/C20H21F2NO2/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)20(24)25-17-11-12-18(21)23-19(17)22/h7-14H,2-6H2,1H3
InChIKeyKXTTXVSYEYKZNB-UHFFFAOYSA-N
MW345.39 g/mol
LogP5.26
Rot. Bonds4

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

(2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)benzoate (PubChem CID 19765783) has the molecular formula C20H21F2NO2 and a molecular weight of 345.39 g/mol. Its IUPAC name is (2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)benzoate.

Molecular Properties

Compound Name(2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)benzoate
PubChem CID19765783
Molecular FormulaC20H21F2NO2
Molecular Weight345.39 g/mol
Exact Mass345.15
IUPAC Name(2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)benzoate
SMILESCCC1CCC(c2ccc(C(=O)Oc3ccc(F)nc3F)cc2)CC1
InChIInChI=1S/C20H21F2NO2/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)20(24)25-17-11-12-18(21)23-19(17)22/h7-14H,2-6H2,1H3
InChIKeyKXTTXVSYEYKZNB-UHFFFAOYSA-N
XLogP5.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.39
LogP ≤ 55.26
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-ethylcyclohexyl)benzoate?
The IUPAC name of (2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)benzoate (CID 19765783) is (2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)benzoate.
What is the SMILES notation for (2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)benzoate?
The canonical SMILES for (2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)benzoate is CCC1CCC(c2ccc(C(=O)Oc3ccc(F)nc3F)cc2)CC1.
What is the InChIKey of (2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)benzoate?
The InChIKey is KXTTXVSYEYKZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO2/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)20(24)25-17-11-12-18(21)23-19(17)22/h7-14H,2-6H2,1H3.
What are the key properties of (2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)benzoate?
(2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)benzoate has a molecular weight of 345.39 g/mol, XLogP of 5.26, 4 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-ethylcyclohexyl)benzoate is sourced from PubChem (CID 19765783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).