2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride

C13H17Cl2FN2O2 — CID 119416174

IUPAC2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
SMILESCl.O=C(COc1ccc(F)c(Cl)c1)N1CCCNCC1
InChIInChI=1S/C13H16ClFN2O2.ClH/c14-11-8-10(2-3-12(11)15)19-9-13(18)17-6-1-4-16-5-7-17;/h2-3,8,16H,1,4-7,9H2;1H
InChIKeyJBMBTLSTAPSYCD-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.10
Rot. Bonds3

About 2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride

2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride (PubChem CID 119416174) has the molecular formula C13H17Cl2FN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
PubChem CID119416174
Molecular FormulaC13H17Cl2FN2O2
Molecular Weight323.19 g/mol
Exact Mass322.07
IUPAC Name2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
SMILESCl.O=C(COc1ccc(F)c(Cl)c1)N1CCCNCC1
InChIInChI=1S/C13H16ClFN2O2.ClH/c14-11-8-10(2-3-12(11)15)19-9-13(18)17-6-1-4-16-5-7-17;/h2-3,8,16H,1,4-7,9H2;1H
InChIKeyJBMBTLSTAPSYCD-UHFFFAOYSA-N
XLogP2.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride with MolForge

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Related Compounds

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 120659838
1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119417235
1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119415304
2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 119518644
2-naphthalen-2-yloxy-1-piperazin-1-ylethanone;hydrochloride
CID 119400066
2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119417714
1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119414120
2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119415956
2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone
CID 83235326
1-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]ethanone
CID 28916794

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride (CID 119416174) is 2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride is Cl.O=C(COc1ccc(F)c(Cl)c1)N1CCCNCC1.
What is the InChIKey of 2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride?
The InChIKey is JBMBTLSTAPSYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2.ClH/c14-11-8-10(2-3-12(11)15)19-9-13(18)17-6-1-4-16-5-7-17;/h2-3,8,16H,1,4-7,9H2;1H.
What are the key properties of 2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride?
2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride has a molecular weight of 323.19 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119416174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).