(2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride

C13H18ClFN2O — CID 119472703

IUPAC(2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCNCC2C)c(F)c1.Cl
InChIInChI=1S/C13H17FN2O.ClH/c1-9-3-4-11(12(14)7-9)13(17)16-6-5-15-8-10(16)2;/h3-4,7,10,15H,5-6,8H2,1-2H3;1H
InChIKeyVNXWCLYLJNXIJW-UHFFFAOYSA-N
MW272.75 g/mol
LogP1.99
Rot. Bonds1

About (2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride

(2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119472703) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is (2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119472703
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name(2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCNCC2C)c(F)c1.Cl
InChIInChI=1S/C13H17FN2O.ClH/c1-9-3-4-11(12(14)7-9)13(17)16-6-5-15-8-10(16)2;/h3-4,7,10,15H,5-6,8H2,1-2H3;1H
InChIKeyVNXWCLYLJNXIJW-UHFFFAOYSA-N
XLogP1.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-dimethylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704843
(4-bromo-2-fluorophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705543
(2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82756335
(2-bromo-5-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82756036
(2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82755048
(2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472828
(5-chloro-2-fluorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472374
(2,5-difluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705670
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472333
(5-fluoro-2-methylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 63047401
(4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705562
(2,4-dichlorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672241

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride (CID 119472703) is (2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride is Cc1ccc(C(=O)N2CCNCC2C)c(F)c1.Cl.
What is the InChIKey of (2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is VNXWCLYLJNXIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O.ClH/c1-9-3-4-11(12(14)7-9)13(17)16-6-5-15-8-10(16)2;/h3-4,7,10,15H,5-6,8H2,1-2H3;1H.
What are the key properties of (2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
(2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 272.75 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119472703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).