(2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone

C13H18FN3O — CID 55217325

IUPAC(2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(F)ccc2N)CCN1C
InChIInChI=1S/C13H18FN3O/c1-9-8-17(6-5-16(9)2)13(18)11-7-10(14)3-4-12(11)15/h3-4,7,9H,5-6,8,15H2,1-2H3
InChIKeyYUIKQKDWYMUVLB-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.18
Rot. Bonds1

About (2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone

(2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone (PubChem CID 55217325) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is (2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
PubChem CID55217325
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name(2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(F)ccc2N)CCN1C
InChIInChI=1S/C13H18FN3O/c1-9-8-17(6-5-16(9)2)13(18)11-7-10(14)3-4-12(11)15/h3-4,7,9H,5-6,8,15H2,1-2H3
InChIKeyYUIKQKDWYMUVLB-UHFFFAOYSA-N
XLogP1.18
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-amino-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63604305
(2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 79722595
(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55215467
(4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
CID 172578259
(3-amino-4-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 105070123
(2-amino-5-fluorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 54985459
7-(2-amino-5-fluorobenzoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79092312
(2-amino-5-fluorophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 43562755
(2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 55216223
(4-ethyl-3-methylpiperazin-1-yl)-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299105
(2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 104589545
(3,4-dimethylpiperazin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 103873477

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone (CID 55217325) is (2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2cc(F)ccc2N)CCN1C.
What is the InChIKey of (2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The InChIKey is YUIKQKDWYMUVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-9-8-17(6-5-16(9)2)13(18)11-7-10(14)3-4-12(11)15/h3-4,7,9H,5-6,8,15H2,1-2H3.
What are the key properties of (2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
(2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone has a molecular weight of 251.30 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 55217325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).