4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine

C15H11BrClNO — CID 112656115

IUPAC4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine
SMILESClc1cnccc1CC(Br)c1coc2ccccc12
InChIInChI=1S/C15H11BrClNO/c16-13(7-10-5-6-18-8-14(10)17)12-9-19-15-4-2-1-3-11(12)15/h1-6,8-9,13H,7H2
InChIKeyDFAHZNQRZVNETP-UHFFFAOYSA-N
MW336.62 g/mol
LogP5.16
Rot. Bonds3

About 4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine

4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine (PubChem CID 112656115) has the molecular formula C15H11BrClNO and a molecular weight of 336.62 g/mol. Its IUPAC name is 4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine.

Molecular Properties

Compound Name4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine
PubChem CID112656115
Molecular FormulaC15H11BrClNO
Molecular Weight336.62 g/mol
Exact Mass334.97
IUPAC Name4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine
SMILESClc1cnccc1CC(Br)c1coc2ccccc12
InChIInChI=1S/C15H11BrClNO/c16-13(7-10-5-6-18-8-14(10)17)12-9-19-15-4-2-1-3-11(12)15/h1-6,8-9,13H,7H2
InChIKeyDFAHZNQRZVNETP-UHFFFAOYSA-N
XLogP5.16
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.62
LogP ≤ 55.16
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

4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine
CID 115985139
4-[2-bromo-2-(2,3-dichlorophenyl)ethyl]-3-chloropyridine
CID 112656071
4-[2-bromo-2-(5-methylfuran-3-yl)ethyl]-3-chloropyridine
CID 114824018
2-(3-chloro-4-pyridinyl)-1-quinolin-4-ylethanamine
CID 105157445
4-[2-bromo-2-(5-chloro-2-methoxyphenyl)ethyl]-3-chloropyridine
CID 112656009
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine
CID 112656160
4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine
CID 112656202
4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine
CID 112656153
4-(2-bromohexyl)-3-chloropyridine
CID 112656103
2-(3-chloro-4-pyridinyl)-1-(2-methylquinolin-4-yl)ethanol
CID 79234085
1-(2-bromofuran-3-yl)-2-(3-chloro-4-pyridinyl)-N-methylethanamine
CID 106854830

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine?
The IUPAC name of 4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine (CID 112656115) is 4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine.
What is the SMILES notation for 4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine?
The canonical SMILES for 4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine is Clc1cnccc1CC(Br)c1coc2ccccc12.
What is the InChIKey of 4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine?
The InChIKey is DFAHZNQRZVNETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO/c16-13(7-10-5-6-18-8-14(10)17)12-9-19-15-4-2-1-3-11(12)15/h1-6,8-9,13H,7H2.
What are the key properties of 4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine?
4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine has a molecular weight of 336.62 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine is sourced from PubChem (CID 112656115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).