4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine

C14H12BrCl2NO — CID 112656009

IUPAC4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine
SMILESCOc1ccc(Cl)cc1C(Br)Cc1ccncc1Cl
InChIInChI=1S/C14H12BrCl2NO/c1-19-14-3-2-10(16)7-11(14)12(15)6-9-4-5-18-8-13(9)17/h2-5,7-8,12H,6H2,1H3
InChIKeyORJUFUXCDLIGFW-UHFFFAOYSA-N
MW361.07 g/mol
LogP5.08
Rot. Bonds4

About 4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine

4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine (PubChem CID 112656009) has the molecular formula C14H12BrCl2NO and a molecular weight of 361.07 g/mol. Its IUPAC name is 4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine.

Molecular Properties

Compound Name4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine
PubChem CID112656009
Molecular FormulaC14H12BrCl2NO
Molecular Weight361.07 g/mol
Exact Mass358.95
IUPAC Name4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine
SMILESCOc1ccc(Cl)cc1C(Br)Cc1ccncc1Cl
InChIInChI=1S/C14H12BrCl2NO/c1-19-14-3-2-10(16)7-11(14)12(15)6-9-4-5-18-8-13(9)17/h2-5,7-8,12H,6H2,1H3
InChIKeyORJUFUXCDLIGFW-UHFFFAOYSA-N
XLogP5.08
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.07
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-2-(3-chloro-4-pyridinyl)-N-ethylethanamine
CID 115984974
1-(4-chloro-2-methoxyphenyl)-2-(3-chloro-4-pyridinyl)ethanamine
CID 112655454
4-[2-bromo-2-(2,3-dichlorophenyl)ethyl]-3-chloropyridine
CID 112656071
3-chloro-4-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]pyridine
CID 115985113
4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine
CID 115985139
1-(4-bromo-2-methoxyphenyl)-2-(3-chloro-4-pyridinyl)ethanol
CID 112655718
(1S)-1-[5-chloro-2-[(3-chloro-4-pyridinyl)methoxy]phenyl]ethanamine
CID 79014080
2-(2,5-dichlorophenyl)-1-(3-methoxy-4-pyridinyl)ethanamine
CID 105065635
2-(3-chloro-4-pyridinyl)-1-(4-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 115984888
1-(5-chloro-2-methoxyphenyl)-2-pyridin-4-ylethanol
CID 55116184
2-(1-bromobutyl)-4-chloro-1-methoxybenzene
CID 104546547
2-(3-chloro-4-pyridinyl)-1-(2-methoxy-4-methylphenyl)ethanamine
CID 106791423

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine?
The IUPAC name of 4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine (CID 112656009) is 4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine.
What is the SMILES notation for 4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine?
The canonical SMILES for 4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine is COc1ccc(Cl)cc1C(Br)Cc1ccncc1Cl.
What is the InChIKey of 4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine?
The InChIKey is ORJUFUXCDLIGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2NO/c1-19-14-3-2-10(16)7-11(14)12(15)6-9-4-5-18-8-13(9)17/h2-5,7-8,12H,6H2,1H3.
What are the key properties of 4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine?
4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine has a molecular weight of 361.07 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine is sourced from PubChem (CID 112656009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).