(3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride

C13H16ClF3N2O — CID 119564732

IUPAC(3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2cc(F)c(F)c(F)c2)CC(C)N1.Cl
InChIInChI=1S/C13H15F3N2O.ClH/c1-7-5-18(6-8(2)17-7)13(19)9-3-10(14)12(16)11(15)4-9;/h3-4,7-8,17H,5-6H2,1-2H3;1H
InChIKeyQWVOAVMFIKZIDT-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.35
Rot. Bonds1

About (3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride

(3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride (PubChem CID 119564732) has the molecular formula C13H16ClF3N2O and a molecular weight of 308.73 g/mol. Its IUPAC name is (3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
PubChem CID119564732
Molecular FormulaC13H16ClF3N2O
Molecular Weight308.73 g/mol
Exact Mass308.09
IUPAC Name(3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2cc(F)c(F)c(F)c2)CC(C)N1.Cl
InChIInChI=1S/C13H15F3N2O.ClH/c1-7-5-18(6-8(2)17-7)13(19)9-3-10(14)12(16)11(15)4-9;/h3-4,7-8,17H,5-6H2,1-2H3;1H
InChIKeyQWVOAVMFIKZIDT-UHFFFAOYSA-N
XLogP2.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119580698
(4-bromo-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564258
(3,5-dimethoxy-4-methylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564733
(3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 79994422
(3,5-dimethylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119564338
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
CID 102932485
(3,5-dimethylpiperazin-1-yl)-phenylmethanone
CID 10560788
(2,3-difluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872512
(3,5-dimethylpiperazin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride
CID 119564307
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[4-fluoro-3-(methoxymethyl)phenyl]methanone
CID 124589244
3-(3,5-dimethylpiperazine-1-carbonyl)benzamide;hydrochloride
CID 119564571
[(3S,5R)-3,5-dimethylpiperazin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 124590558

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride?
The IUPAC name of (3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride (CID 119564732) is (3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride.
What is the SMILES notation for (3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride?
The canonical SMILES for (3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride is CC1CN(C(=O)c2cc(F)c(F)c(F)c2)CC(C)N1.Cl.
What is the InChIKey of (3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride?
The InChIKey is QWVOAVMFIKZIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O.ClH/c1-7-5-18(6-8(2)17-7)13(19)9-3-10(14)12(16)11(15)4-9;/h3-4,7-8,17H,5-6H2,1-2H3;1H.
What are the key properties of (3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride?
(3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride has a molecular weight of 308.73 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 119564732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).