(4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone

C12H13F3N2O — CID 171368041

IUPAC(4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone
SMILESCN1CCN(C(=O)c2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C12H13F3N2O/c1-16-4-6-17(7-5-16)12(18)10-8(13)2-3-9(14)11(10)15/h2-3H,4-7H2,1H3
InChIKeyIQQJTCFXUZHUDK-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.49
Rot. Bonds1

About (4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone

(4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone (PubChem CID 171368041) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone
PubChem CID171368041
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name(4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone
SMILESCN1CCN(C(=O)c2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C12H13F3N2O/c1-16-4-6-17(7-5-16)12(18)10-8(13)2-3-9(14)11(10)15/h2-3H,4-7H2,1H3
InChIKeyIQQJTCFXUZHUDK-UHFFFAOYSA-N
XLogP1.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 79767871
(2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107122860
[4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 82815621
(3-amino-2,6-difluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79773364
(2,6-difluoro-3-methylphenyl)-piperazin-1-ylmethanone
CID 82814419
(3-amino-2,6-difluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 79772864
(3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 79773430
2,3,4-trifluoro-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 94915286
4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one
CID 79773177
N-(1,4-dimethylpiperidin-4-yl)-2,3,6-trifluorobenzamide;ethane
CID 142327101
(4-chloro-3-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 103875464
1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 119756685

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone (CID 171368041) is (4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone is CN1CCN(C(=O)c2c(F)ccc(F)c2F)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone?
The InChIKey is IQQJTCFXUZHUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-16-4-6-17(7-5-16)12(18)10-8(13)2-3-9(14)11(10)15/h2-3H,4-7H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone?
(4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone has a molecular weight of 258.24 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone is sourced from PubChem (CID 171368041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).