3-bromo-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]pyridine

C18H18BrF2NO — CID 140802373

IUPAC3-bromo-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]pyridine
SMILESFc1ccc(F)c(C2CCC(OCc3ncccc3Br)CC2)c1
InChIInChI=1S/C18H18BrF2NO/c19-16-2-1-9-22-18(16)11-23-14-6-3-12(4-7-14)15-10-13(20)5-8-17(15)21/h1-2,5,8-10,12,14H,3-4,6-7,11H2
InChIKeyISXZUNYRASOAIN-UHFFFAOYSA-N
MW382.25 g/mol
LogP5.37
Rot. Bonds4

About 3-bromo-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]pyridine

3-bromo-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]pyridine (PubChem CID 140802373) has the molecular formula C18H18BrF2NO and a molecular weight of 382.25 g/mol. Its IUPAC name is 3-bromo-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]pyridine.

Molecular Properties

Compound Name3-bromo-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]pyridine
PubChem CID140802373
Molecular FormulaC18H18BrF2NO
Molecular Weight382.25 g/mol
Exact Mass381.05
IUPAC Name3-bromo-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]pyridine
SMILESFc1ccc(F)c(C2CCC(OCc3ncccc3Br)CC2)c1
InChIInChI=1S/C18H18BrF2NO/c19-16-2-1-9-22-18(16)11-23-14-6-3-12(4-7-14)15-10-13(20)5-8-17(15)21/h1-2,5,8-10,12,14H,3-4,6-7,11H2
InChIKeyISXZUNYRASOAIN-UHFFFAOYSA-N
XLogP5.37
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.25
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]pyridine?
The IUPAC name of 3-bromo-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]pyridine (CID 140802373) is 3-bromo-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]pyridine.
What is the SMILES notation for 3-bromo-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]pyridine?
The canonical SMILES for 3-bromo-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]pyridine is Fc1ccc(F)c(C2CCC(OCc3ncccc3Br)CC2)c1.
What is the InChIKey of 3-bromo-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]pyridine?
The InChIKey is ISXZUNYRASOAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2NO/c19-16-2-1-9-22-18(16)11-23-14-6-3-12(4-7-14)15-10-13(20)5-8-17(15)21/h1-2,5,8-10,12,14H,3-4,6-7,11H2.
What are the key properties of 3-bromo-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]pyridine?
3-bromo-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]pyridine has a molecular weight of 382.25 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]pyridine is sourced from PubChem (CID 140802373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).