(4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone

C12H13BrClFN2O — CID 176730225

IUPAC(4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(F)c(Br)cc2Cl)CCN1
InChIInChI=1S/C12H13BrClFN2O/c1-7-6-17(3-2-16-7)12(18)8-4-11(15)9(13)5-10(8)14/h4-5,7,16H,2-3,6H2,1H3
InChIKeyCZAICKPMYGRKTK-UHFFFAOYSA-N
MW335.60 g/mol
LogP2.68
Rot. Bonds1

About (4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone

(4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone (PubChem CID 176730225) has the molecular formula C12H13BrClFN2O and a molecular weight of 335.60 g/mol. Its IUPAC name is (4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
PubChem CID176730225
Molecular FormulaC12H13BrClFN2O
Molecular Weight335.60 g/mol
Exact Mass333.99
IUPAC Name(4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(F)c(Br)cc2Cl)CCN1
InChIInChI=1S/C12H13BrClFN2O/c1-7-6-17(3-2-16-7)12(18)8-4-11(15)9(13)5-10(8)14/h4-5,7,16H,2-3,6H2,1H3
InChIKeyCZAICKPMYGRKTK-UHFFFAOYSA-N
XLogP2.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.60
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-5-fluoro-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 172914000
(4-bromo-2-chloro-5-fluorophenyl)-[(3S)-3-fluoropyrrolidin-1-yl]methanone
CID 176730179
(2,5-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65419188
(2-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671
(2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124695014
(2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 113265714
tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 176730218
(2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426729
(3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 102612021
(2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427506
(5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82883730
(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 82875734

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of (4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone (CID 176730225) is (4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for (4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone is CC1CN(C(=O)c2cc(F)c(Br)cc2Cl)CCN1.
What is the InChIKey of (4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone?
The InChIKey is CZAICKPMYGRKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFN2O/c1-7-6-17(3-2-16-7)12(18)8-4-11(15)9(13)5-10(8)14/h4-5,7,16H,2-3,6H2,1H3.
What are the key properties of (4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone?
(4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone has a molecular weight of 335.60 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chloro-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 176730225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).