3-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]pyridine

C18H19BrClN — CID 104810123

IUPAC3-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]pyridine
SMILESClC1CCC(c2ccccc2)CC1Cc1cncc(Br)c1
InChIInChI=1S/C18H19BrClN/c19-17-9-13(11-21-12-17)8-16-10-15(6-7-18(16)20)14-4-2-1-3-5-14/h1-5,9,11-12,15-16,18H,6-8,10H2
InChIKeyLIXHCURTFMNCGC-UHFFFAOYSA-N
MW364.71 g/mol
LogP5.58
Rot. Bonds3

About 3-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]pyridine

3-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]pyridine (PubChem CID 104810123) has the molecular formula C18H19BrClN and a molecular weight of 364.71 g/mol. Its IUPAC name is 3-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]pyridine.

Molecular Properties

Compound Name3-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]pyridine
PubChem CID104810123
Molecular FormulaC18H19BrClN
Molecular Weight364.71 g/mol
Exact Mass363.04
IUPAC Name3-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]pyridine
SMILESClC1CCC(c2ccccc2)CC1Cc1cncc(Br)c1
InChIInChI=1S/C18H19BrClN/c19-17-9-13(11-21-12-17)8-16-10-15(6-7-18(16)20)14-4-2-1-3-5-14/h1-5,9,11-12,15-16,18H,6-8,10H2
InChIKeyLIXHCURTFMNCGC-UHFFFAOYSA-N
XLogP5.58
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.71
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]pyridine?
The IUPAC name of 3-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]pyridine (CID 104810123) is 3-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]pyridine.
What is the SMILES notation for 3-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]pyridine?
The canonical SMILES for 3-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]pyridine is ClC1CCC(c2ccccc2)CC1Cc1cncc(Br)c1.
What is the InChIKey of 3-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]pyridine?
The InChIKey is LIXHCURTFMNCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN/c19-17-9-13(11-21-12-17)8-16-10-15(6-7-18(16)20)14-4-2-1-3-5-14/h1-5,9,11-12,15-16,18H,6-8,10H2.
What are the key properties of 3-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]pyridine?
3-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]pyridine has a molecular weight of 364.71 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]pyridine is sourced from PubChem (CID 104810123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).