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

C12H14ClF3N2O — CID 119580698

IUPAC(3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2cc(F)c(F)c(F)c2)CCN1.Cl
InChIInChI=1S/C12H13F3N2O.ClH/c1-7-6-17(3-2-16-7)12(18)8-4-9(13)11(15)10(14)5-8;/h4-5,7,16H,2-3,6H2,1H3;1H
InChIKeyVTPHHZQCPKTHHW-UHFFFAOYSA-N
MW294.70 g/mol
LogP1.96
Rot. Bonds1

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

(3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride (PubChem CID 119580698) has the molecular formula C12H14ClF3N2O and a molecular weight of 294.70 g/mol. Its IUPAC name is (3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
PubChem CID119580698
Molecular FormulaC12H14ClF3N2O
Molecular Weight294.70 g/mol
Exact Mass294.07
IUPAC Name(3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2cc(F)c(F)c(F)c2)CCN1.Cl
InChIInChI=1S/C12H13F3N2O.ClH/c1-7-6-17(3-2-16-7)12(18)8-4-9(13)11(15)10(14)5-8;/h4-5,7,16H,2-3,6H2,1H3;1H
InChIKeyVTPHHZQCPKTHHW-UHFFFAOYSA-N
XLogP1.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 51.96
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

(3,5-difluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576197
(3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119564732
(3,5-dimethylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578061
(3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576853
(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65417667
(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 82875734
(3-fluoro-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65418976
1-[4-(3-methylpiperazine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 119576231
(2,3-difluorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81428714
(2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124695014
(3,5-dimethoxy-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 119580704
1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone
CID 63183784

Frequently Asked Questions

What is the IUPAC name of (3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride?
The IUPAC name of (3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride (CID 119580698) is (3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride.
What is the SMILES notation for (3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride?
The canonical SMILES for (3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride is CC1CN(C(=O)c2cc(F)c(F)c(F)c2)CCN1.Cl.
What is the InChIKey of (3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride?
The InChIKey is VTPHHZQCPKTHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O.ClH/c1-7-6-17(3-2-16-7)12(18)8-4-9(13)11(15)10(14)5-8;/h4-5,7,16H,2-3,6H2,1H3;1H.
What are the key properties of (3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride?
(3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride has a molecular weight of 294.70 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 119580698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).