2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone

C15H19BrClNO — CID 114239637

IUPAC2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone
SMILESO=C(CC1CCCCCCN1)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H19BrClNO/c16-11-6-7-13(14(17)9-11)15(19)10-12-5-3-1-2-4-8-18-12/h6-7,9,12,18H,1-5,8,10H2
InChIKeyXFKZDMQUWMLWEO-UHFFFAOYSA-N
MW344.68 g/mol
LogP4.60
Rot. Bonds3

About 2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone

2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone (PubChem CID 114239637) has the molecular formula C15H19BrClNO and a molecular weight of 344.68 g/mol. Its IUPAC name is 2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone
PubChem CID114239637
Molecular FormulaC15H19BrClNO
Molecular Weight344.68 g/mol
Exact Mass343.03
IUPAC Name2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone
SMILESO=C(CC1CCCCCCN1)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H19BrClNO/c16-11-6-7-13(14(17)9-11)15(19)10-12-5-3-1-2-4-8-18-12/h6-7,9,12,18H,1-5,8,10H2
InChIKeyXFKZDMQUWMLWEO-UHFFFAOYSA-N
XLogP4.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azepan-2-yl)-1-(2,4-dichlorophenyl)ethanone
CID 79538236
2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol
CID 82780210
N-[(4-bromo-2-chlorophenyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 119753695
4-bromo-2-chloro-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114794001
4-bromo-2-chloro-N-(cyclopropylmethyl)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106608555
2-[2-(4-bromo-2-chlorophenyl)ethyl]piperidine
CID 104703723
2-(azocan-2-yl)-1-(2,5-dimethylphenyl)ethanone
CID 114239619
1-(2-hydroxyphenyl)-2-piperidin-2-ylethanone
CID 84684796
2-(azepan-2-yl)-1-(2-fluorophenyl)ethanone
CID 79538703
1-(5-chloro-2-fluorophenyl)-2-pyrrolidin-2-ylethanone
CID 116917007
1-(2-amino-5-fluorophenyl)-2-piperidin-2-ylethanone
CID 105497824
2-(azepan-2-yl)-1-(5-bromofuran-2-yl)ethanone
CID 104653573

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone?
The IUPAC name of 2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone (CID 114239637) is 2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone.
What is the SMILES notation for 2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone?
The canonical SMILES for 2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone is O=C(CC1CCCCCCN1)c1ccc(Br)cc1Cl.
What is the InChIKey of 2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone?
The InChIKey is XFKZDMQUWMLWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO/c16-11-6-7-13(14(17)9-11)15(19)10-12-5-3-1-2-4-8-18-12/h6-7,9,12,18H,1-5,8,10H2.
What are the key properties of 2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone?
2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone has a molecular weight of 344.68 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone is sourced from PubChem (CID 114239637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).