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

C22H25F2NO2 — CID 19765607

IUPAC(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate
SMILESCCCCC1CCC(c2ccc(C(=O)Oc3ccc(F)nc3F)cc2)CC1
InChIInChI=1S/C22H25F2NO2/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)22(26)27-19-13-14-20(23)25-21(19)24/h9-16H,2-8H2,1H3
InChIKeyFOBNRVJVJRBZOX-UHFFFAOYSA-N
MW373.44 g/mol
LogP6.04
Rot. Bonds6

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

(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate (PubChem CID 19765607) has the molecular formula C22H25F2NO2 and a molecular weight of 373.44 g/mol. Its IUPAC name is (2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate.

Molecular Properties

Compound Name(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate
PubChem CID19765607
Molecular FormulaC22H25F2NO2
Molecular Weight373.44 g/mol
Exact Mass373.19
IUPAC Name(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate
SMILESCCCCC1CCC(c2ccc(C(=O)Oc3ccc(F)nc3F)cc2)CC1
InChIInChI=1S/C22H25F2NO2/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)22(26)27-19-13-14-20(23)25-21(19)24/h9-16H,2-8H2,1H3
InChIKeyFOBNRVJVJRBZOX-UHFFFAOYSA-N
XLogP6.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.44
LogP ≤ 56.04
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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Related Compounds

(2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate
CID 23190581
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate
CID 19103692
(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 19765481
1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate
CID 67808515
(4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate
CID 123349918
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
phosphono 4-(4-butylcyclohexyl)benzoate
CID 58160718
[4-chloro-2-(difluoromethoxy)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 139947277
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate
CID 54211713
pyridin-3-yl 4-(4-pentylcyclohexyl)benzoate
CID 4518749

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate?
The IUPAC name of (2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate (CID 19765607) is (2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate.
What is the SMILES notation for (2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate?
The canonical SMILES for (2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate is CCCCC1CCC(c2ccc(C(=O)Oc3ccc(F)nc3F)cc2)CC1.
What is the InChIKey of (2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate?
The InChIKey is FOBNRVJVJRBZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO2/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)22(26)27-19-13-14-20(23)25-21(19)24/h9-16H,2-8H2,1H3.
What are the key properties of (2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate?
(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate has a molecular weight of 373.44 g/mol, XLogP of 6.04, 6 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-butylcyclohexyl)benzoate is sourced from PubChem (CID 19765607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).