4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine

C17H13BrClN — CID 115985139

IUPAC4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine
SMILESClc1cnccc1CC(Br)c1cccc2ccccc12
InChIInChI=1S/C17H13BrClN/c18-16(10-13-8-9-20-11-17(13)19)15-7-3-5-12-4-1-2-6-14(12)15/h1-9,11,16H,10H2
InChIKeyKAQRKRDHLPMUBC-UHFFFAOYSA-N
MW346.66 g/mol
LogP5.57
Rot. Bonds3

About 4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine

4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine (PubChem CID 115985139) has the molecular formula C17H13BrClN and a molecular weight of 346.66 g/mol. Its IUPAC name is 4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine.

Molecular Properties

Compound Name4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine
PubChem CID115985139
Molecular FormulaC17H13BrClN
Molecular Weight346.66 g/mol
Exact Mass344.99
IUPAC Name4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine
SMILESClc1cnccc1CC(Br)c1cccc2ccccc12
InChIInChI=1S/C17H13BrClN/c18-16(10-13-8-9-20-11-17(13)19)15-7-3-5-12-4-1-2-6-14(12)15/h1-9,11,16H,10H2
InChIKeyKAQRKRDHLPMUBC-UHFFFAOYSA-N
XLogP5.57
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.66
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-bromo-2-(2,3-dichlorophenyl)ethyl]-3-chloropyridine
CID 112656071
4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine
CID 112656115
4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine
CID 112656160
4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine
CID 112656009
1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanol
CID 112655806
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
2-(3-chloro-4-pyridinyl)-1-(2-methylquinolin-4-yl)ethanol
CID 79234085
2-(3-chloro-4-pyridinyl)-1-(2-methylsulfanylphenyl)ethanol
CID 112655772
1-[1-bromo-2-(3-chlorophenyl)ethyl]naphthalene
CID 63530424
[1-(2-chlorophenyl)-2-(3-chloro-4-pyridinyl)ethyl]hydrazine
CID 105211070
2-(3-chloro-4-pyridinyl)-1-quinolin-4-ylethanamine
CID 105157445
2-(2-chlorophenyl)-3-(3-chloro-4-pyridinyl)propanoic acid
CID 79439912

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine?
The IUPAC name of 4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine (CID 115985139) is 4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine.
What is the SMILES notation for 4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine?
The canonical SMILES for 4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine is Clc1cnccc1CC(Br)c1cccc2ccccc12.
What is the InChIKey of 4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine?
The InChIKey is KAQRKRDHLPMUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN/c18-16(10-13-8-9-20-11-17(13)19)15-7-3-5-12-4-1-2-6-14(12)15/h1-9,11,16H,10H2.
What are the key properties of 4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine?
4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine has a molecular weight of 346.66 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine is sourced from PubChem (CID 115985139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).