[2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone

C14H16Cl3NO — CID 116639124

IUPAC[2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1Cl)N1CCCCCC1CCl
InChIInChI=1S/C14H16Cl3NO/c15-9-10-5-2-1-3-8-18(10)14(19)11-6-4-7-12(16)13(11)17/h4,6-7,10H,1-3,5,8-9H2
InChIKeyAIPFGEXUJMOUCD-UHFFFAOYSA-N
MW320.65 g/mol
LogP4.62
Rot. Bonds2

About [2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone

[2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone (PubChem CID 116639124) has the molecular formula C14H16Cl3NO and a molecular weight of 320.65 g/mol. Its IUPAC name is [2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone
PubChem CID116639124
Molecular FormulaC14H16Cl3NO
Molecular Weight320.65 g/mol
Exact Mass319.03
IUPAC Name[2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1Cl)N1CCCCCC1CCl
InChIInChI=1S/C14H16Cl3NO/c15-9-10-5-2-1-3-8-18(10)14(19)11-6-4-7-12(16)13(11)17/h4,6-7,10H,1-3,5,8-9H2
InChIKeyAIPFGEXUJMOUCD-UHFFFAOYSA-N
XLogP4.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.65
LogP ≤ 54.62
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

(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639241
[2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone
CID 116639192
[2-(2-chloroethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63394055
[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830458
[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 116639289
[2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone
CID 116639082
[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone
CID 67090007
[2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691011
[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 116639176
[2-(chloromethyl)piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63395526
[2-(chloromethyl)azepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 116639011
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone
CID 23607111

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone?
The IUPAC name of [2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone (CID 116639124) is [2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone?
The canonical SMILES for [2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone is O=C(c1cccc(Cl)c1Cl)N1CCCCCC1CCl.
What is the InChIKey of [2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone?
The InChIKey is AIPFGEXUJMOUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3NO/c15-9-10-5-2-1-3-8-18(10)14(19)11-6-4-7-12(16)13(11)17/h4,6-7,10H,1-3,5,8-9H2.
What are the key properties of [2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone?
[2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone has a molecular weight of 320.65 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone is sourced from PubChem (CID 116639124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).