1-[(2S)-2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(2,5-difluorophenyl)ethanone

C14H19F2N3O — CID 99716127

IUPAC1-[(2S)-2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(2,5-difluorophenyl)ethanone
SMILESCN1CCN(C(=O)Cc2cc(F)ccc2F)[C@@H](CN)C1
InChIInChI=1S/C14H19F2N3O/c1-18-4-5-19(12(8-17)9-18)14(20)7-10-6-11(15)2-3-13(10)16/h2-3,6,12H,4-5,7-9,17H2,1H3/t12-/m0/s1
InChIKeyQXBCSACHRPLXDE-LBPRGKRZSA-N
MW283.32 g/mol
LogP0.61
Rot. Bonds3

About 1-[(2S)-2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(2,5-difluorophenyl)ethanone

1-[(2S)-2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(2,5-difluorophenyl)ethanone (PubChem CID 99716127) has the molecular formula C14H19F2N3O and a molecular weight of 283.32 g/mol. Its IUPAC name is 1-[(2S)-2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(2,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(2,5-difluorophenyl)ethanone
PubChem CID99716127
Molecular FormulaC14H19F2N3O
Molecular Weight283.32 g/mol
Exact Mass283.15
IUPAC Name1-[(2S)-2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(2,5-difluorophenyl)ethanone
SMILESCN1CCN(C(=O)Cc2cc(F)ccc2F)[C@@H](CN)C1
InChIInChI=1S/C14H19F2N3O/c1-18-4-5-19(12(8-17)9-18)14(20)7-10-6-11(15)2-3-13(10)16/h2-3,6,12H,4-5,7-9,17H2,1H3/t12-/m0/s1
InChIKeyQXBCSACHRPLXDE-LBPRGKRZSA-N
XLogP0.61
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80505019
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 124702269
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 80504536
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 80504889
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-5-fluorobenzamide
CID 80506422
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80505001
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one
CID 119633596
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 80504286
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 80504367
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 124691260
1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 176515261
(6S)-1-[(2,5-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 125003893

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(2,5-difluorophenyl)ethanone?
The IUPAC name of 1-[(2S)-2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(2,5-difluorophenyl)ethanone (CID 99716127) is 1-[(2S)-2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(2,5-difluorophenyl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(2,5-difluorophenyl)ethanone?
The canonical SMILES for 1-[(2S)-2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(2,5-difluorophenyl)ethanone is CN1CCN(C(=O)Cc2cc(F)ccc2F)[C@@H](CN)C1.
What is the InChIKey of 1-[(2S)-2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(2,5-difluorophenyl)ethanone?
The InChIKey is QXBCSACHRPLXDE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19F2N3O/c1-18-4-5-19(12(8-17)9-18)14(20)7-10-6-11(15)2-3-13(10)16/h2-3,6,12H,4-5,7-9,17H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(2,5-difluorophenyl)ethanone?
1-[(2S)-2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(2,5-difluorophenyl)ethanone has a molecular weight of 283.32 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(2,5-difluorophenyl)ethanone is sourced from PubChem (CID 99716127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).