[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone

C13H17ClFN3O — CID 80504899

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone
SMILESCN1CCN(C(=O)c2c(F)cccc2Cl)C(CN)C1
InChIInChI=1S/C13H17ClFN3O/c1-17-5-6-18(9(7-16)8-17)13(19)12-10(14)3-2-4-11(12)15/h2-4,9H,5-8,16H2,1H3
InChIKeyBTZKTMAPJJAJFX-UHFFFAOYSA-N
MW285.75 g/mol
LogP1.19
Rot. Bonds2

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone (PubChem CID 80504899) has the molecular formula C13H17ClFN3O and a molecular weight of 285.75 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone
PubChem CID80504899
Molecular FormulaC13H17ClFN3O
Molecular Weight285.75 g/mol
Exact Mass285.10
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone
SMILESCN1CCN(C(=O)c2c(F)cccc2Cl)C(CN)C1
InChIInChI=1S/C13H17ClFN3O/c1-17-5-6-18(9(7-16)8-17)13(19)12-10(14)3-2-4-11(12)15/h2-4,9H,5-8,16H2,1H3
InChIKeyBTZKTMAPJJAJFX-UHFFFAOYSA-N
XLogP1.19
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 80504536
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 80504286
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 80504367
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345098
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80505001
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 80504889
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
CID 80504854
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-6-fluorophenyl)methanone;hydrochloride
CID 119465104
(2-chloro-6-fluorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866905
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80504988
methyl 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-2-yl]acetate
CID 61009407
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1H-indol-2-yl)methanone
CID 80504727

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone (CID 80504899) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone is CN1CCN(C(=O)c2c(F)cccc2Cl)C(CN)C1.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone?
The InChIKey is BTZKTMAPJJAJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O/c1-17-5-6-18(9(7-16)8-17)13(19)12-10(14)3-2-4-11(12)15/h2-4,9H,5-8,16H2,1H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone has a molecular weight of 285.75 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone is sourced from PubChem (CID 80504899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).