(3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride

C13H16ClF3N2O2 — CID 119579326

IUPAC(3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
SMILESCC1CN(C(=O)c2ccc(OC(F)(F)F)cc2)CCN1.Cl
InChIInChI=1S/C13H15F3N2O2.ClH/c1-9-8-18(7-6-17-9)12(19)10-2-4-11(5-3-10)20-13(14,15)16;/h2-5,9,17H,6-8H2,1H3;1H
InChIKeyOHSGQMOZXWFEMB-UHFFFAOYSA-N
MW324.73 g/mol
LogP2.44
Rot. Bonds2

About (3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride

(3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride (PubChem CID 119579326) has the molecular formula C13H16ClF3N2O2 and a molecular weight of 324.73 g/mol. Its IUPAC name is (3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
PubChem CID119579326
Molecular FormulaC13H16ClF3N2O2
Molecular Weight324.73 g/mol
Exact Mass324.09
IUPAC Name(3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
SMILESCC1CN(C(=O)c2ccc(OC(F)(F)F)cc2)CCN1.Cl
InChIInChI=1S/C13H15F3N2O2.ClH/c1-9-8-18(7-6-17-9)12(19)10-2-4-11(5-3-10)20-13(14,15)16;/h2-5,9,17H,6-8H2,1H3;1H
InChIKeyOHSGQMOZXWFEMB-UHFFFAOYSA-N
XLogP2.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-methylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 104891401
(2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid
CID 138665349
(4-methoxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427852
(3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 104976383
1-(3-methylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119579614
1-[4-(3-methylpiperazine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 119576231
(4-ethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426419
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
(3-amino-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116629082
N-[4-(3-methylpiperazine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119576157
(3-aminopiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119380259
[4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone
CID 119577253

Frequently Asked Questions

What is the IUPAC name of (3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride?
The IUPAC name of (3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride (CID 119579326) is (3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride.
What is the SMILES notation for (3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride?
The canonical SMILES for (3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride is CC1CN(C(=O)c2ccc(OC(F)(F)F)cc2)CCN1.Cl.
What is the InChIKey of (3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride?
The InChIKey is OHSGQMOZXWFEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2.ClH/c1-9-8-18(7-6-17-9)12(19)10-2-4-11(5-3-10)20-13(14,15)16;/h2-5,9,17H,6-8H2,1H3;1H.
What are the key properties of (3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride?
(3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride has a molecular weight of 324.73 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119579326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).