1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride

C14H18ClF3N2O2 — CID 119415304

IUPAC1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
SMILESCl.O=C(COc1cccc(C(F)(F)F)c1)N1CCCNCC1
InChIInChI=1S/C14H17F3N2O2.ClH/c15-14(16,17)11-3-1-4-12(9-11)21-10-13(20)19-7-2-5-18-6-8-19;/h1,3-4,9,18H,2,5-8,10H2;1H
InChIKeyWDXIQYDSJJFNSS-UHFFFAOYSA-N
MW338.76 g/mol
LogP2.33
Rot. Bonds3

About 1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride

1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride (PubChem CID 119415304) has the molecular formula C14H18ClF3N2O2 and a molecular weight of 338.76 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
PubChem CID119415304
Molecular FormulaC14H18ClF3N2O2
Molecular Weight338.76 g/mol
Exact Mass338.10
IUPAC Name1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
SMILESCl.O=C(COc1cccc(C(F)(F)F)c1)N1CCCNCC1
InChIInChI=1S/C14H17F3N2O2.ClH/c15-14(16,17)11-3-1-4-12(9-11)21-10-13(20)19-7-2-5-18-6-8-19;/h1,3-4,9,18H,2,5-8,10H2;1H
InChIKeyWDXIQYDSJJFNSS-UHFFFAOYSA-N
XLogP2.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
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
1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 119415426
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119636082
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416174
N-piperidin-3-yl-2-[3-(trifluoromethyl)phenoxy]acetamide;hydrochloride
CID 119425494
1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 97077570
2-naphthalen-2-yloxy-1-piperazin-1-ylethanone;hydrochloride
CID 119400066
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 2420338
1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 119395870

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride (CID 119415304) is 1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride is Cl.O=C(COc1cccc(C(F)(F)F)c1)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
The InChIKey is WDXIQYDSJJFNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2.ClH/c15-14(16,17)11-3-1-4-12(9-11)21-10-13(20)19-7-2-5-18-6-8-19;/h1,3-4,9,18H,2,5-8,10H2;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride has a molecular weight of 338.76 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride is sourced from PubChem (CID 119415304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).