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

C18H18BrF2NO — CID 140802371

IUPAC3-bromo-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]pyridine
SMILESFc1cccc(C2CCC(OCc3ncccc3Br)CC2)c1F
InChIInChI=1S/C18H18BrF2NO/c19-15-4-2-10-22-17(15)11-23-13-8-6-12(7-9-13)14-3-1-5-16(20)18(14)21/h1-5,10,12-13H,6-9,11H2
InChIKeyGOAHPCIHOXQCMD-UHFFFAOYSA-N
MW382.25 g/mol
LogP5.37
Rot. Bonds4

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

3-bromo-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]pyridine (PubChem CID 140802371) has the molecular formula C18H18BrF2NO and a molecular weight of 382.25 g/mol. Its IUPAC name is 3-bromo-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]pyridine.

Molecular Properties

Compound Name3-bromo-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]pyridine
PubChem CID140802371
Molecular FormulaC18H18BrF2NO
Molecular Weight382.25 g/mol
Exact Mass381.05
IUPAC Name3-bromo-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]pyridine
SMILESFc1cccc(C2CCC(OCc3ncccc3Br)CC2)c1F
InChIInChI=1S/C18H18BrF2NO/c19-15-4-2-10-22-17(15)11-23-13-8-6-12(7-9-13)14-3-1-5-16(20)18(14)21/h1-5,10,12-13H,6-9,11H2
InChIKeyGOAHPCIHOXQCMD-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-(2,3-difluorophenyl)cyclohexyl]oxymethyl]pyridine?
The IUPAC name of 3-bromo-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]pyridine (CID 140802371) is 3-bromo-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]pyridine.
What is the SMILES notation for 3-bromo-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]pyridine?
The canonical SMILES for 3-bromo-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]pyridine is Fc1cccc(C2CCC(OCc3ncccc3Br)CC2)c1F.
What is the InChIKey of 3-bromo-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]pyridine?
The InChIKey is GOAHPCIHOXQCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2NO/c19-15-4-2-10-22-17(15)11-23-13-8-6-12(7-9-13)14-3-1-5-16(20)18(14)21/h1-5,10,12-13H,6-9,11H2.
What are the key properties of 3-bromo-2-[[4-(2,3-difluorophenyl)cyclohexyl]oxymethyl]pyridine?
3-bromo-2-[[4-(2,3-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-(2,3-difluorophenyl)cyclohexyl]oxymethyl]pyridine is sourced from PubChem (CID 140802371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).