5-bromo-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine

C14H20BrNO — CID 114870816

IUPAC5-bromo-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine
SMILESCc1cc(OC2CCC(C)(C)CC2)ncc1Br
InChIInChI=1S/C14H20BrNO/c1-10-8-13(16-9-12(10)15)17-11-4-6-14(2,3)7-5-11/h8-9,11H,4-7H2,1-3H3
InChIKeyFAAGQWXOZWRGTL-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.50
Rot. Bonds2

About 5-bromo-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine

5-bromo-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine (PubChem CID 114870816) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 5-bromo-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine.

Molecular Properties

Compound Name5-bromo-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine
PubChem CID114870816
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name5-bromo-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine
SMILESCc1cc(OC2CCC(C)(C)CC2)ncc1Br
InChIInChI=1S/C14H20BrNO/c1-10-8-13(16-9-12(10)15)17-11-4-6-14(2,3)7-5-11/h8-9,11H,4-7H2,1-3H3
InChIKeyFAAGQWXOZWRGTL-UHFFFAOYSA-N
XLogP4.50
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine?
The IUPAC name of 5-bromo-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine (CID 114870816) is 5-bromo-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine.
What is the SMILES notation for 5-bromo-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine?
The canonical SMILES for 5-bromo-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine is Cc1cc(OC2CCC(C)(C)CC2)ncc1Br.
What is the InChIKey of 5-bromo-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine?
The InChIKey is FAAGQWXOZWRGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-10-8-13(16-9-12(10)15)17-11-4-6-14(2,3)7-5-11/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 5-bromo-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine?
5-bromo-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine has a molecular weight of 298.22 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyridine is sourced from PubChem (CID 114870816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).