(3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone

C13H15F3N2O — CID 79014930

IUPAC(3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone
SMILESCC1(C)CN(C(=O)c2ccc(F)c(F)c2F)CCN1
InChIInChI=1S/C13H15F3N2O/c1-13(2)7-18(6-5-17-13)12(19)8-3-4-9(14)11(16)10(8)15/h3-4,17H,5-7H2,1-2H3
InChIKeyPZYVEDVDQZETLL-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.93
Rot. Bonds1

About (3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone

(3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone (PubChem CID 79014930) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is (3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name(3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone
PubChem CID79014930
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name(3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone
SMILESCC1(C)CN(C(=O)c2ccc(F)c(F)c2F)CCN1
InChIInChI=1S/C13H15F3N2O/c1-13(2)7-18(6-5-17-13)12(19)8-3-4-9(14)11(16)10(8)15/h3-4,17H,5-7H2,1-2H3
InChIKeyPZYVEDVDQZETLL-UHFFFAOYSA-N
XLogP1.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.93
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

piperazin-1-yl-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119401952
(2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 113248341
(2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79015131
(2,5-dimethylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79506872
3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid
CID 79757244
(3,3-dimethylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 79015249
(2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 107688424
(3,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 79506096
(3,3-dimethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 79014932
(3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone
CID 82993428
(3,3-dimethylpiperazin-1-yl)-(1H-indol-3-yl)methanone
CID 115273190
2-(2,5-difluorophenyl)-1-(3,3-dimethylpiperazin-1-yl)ethanone
CID 115273206

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of (3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone (CID 79014930) is (3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for (3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for (3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone is CC1(C)CN(C(=O)c2ccc(F)c(F)c2F)CCN1.
What is the InChIKey of (3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone?
The InChIKey is PZYVEDVDQZETLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-13(2)7-18(6-5-17-13)12(19)8-3-4-9(14)11(16)10(8)15/h3-4,17H,5-7H2,1-2H3.
What are the key properties of (3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone?
(3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone has a molecular weight of 272.27 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 79014930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).