(2-amino-5-chloro-3-fluorophenyl)-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone

C13H17ClFN3O2 — CID 126825227

IUPAC(2-amino-5-chloro-3-fluorophenyl)-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2cc(Cl)cc(F)c2N)CC1CO
InChIInChI=1S/C13H17ClFN3O2/c1-17-2-3-18(6-9(17)7-19)13(20)10-4-8(14)5-11(15)12(10)16/h4-5,9,19H,2-3,6-7,16H2,1H3
InChIKeyOCXYIQSHOUSSJV-UHFFFAOYSA-N
MW301.75 g/mol
LogP0.81
Rot. Bonds2

About (2-amino-5-chloro-3-fluorophenyl)-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone

(2-amino-5-chloro-3-fluorophenyl)-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone (PubChem CID 126825227) has the molecular formula C13H17ClFN3O2 and a molecular weight of 301.75 g/mol. Its IUPAC name is (2-amino-5-chloro-3-fluorophenyl)-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-chloro-3-fluorophenyl)-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
PubChem CID126825227
Molecular FormulaC13H17ClFN3O2
Molecular Weight301.75 g/mol
Exact Mass301.10
IUPAC Name(2-amino-5-chloro-3-fluorophenyl)-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2cc(Cl)cc(F)c2N)CC1CO
InChIInChI=1S/C13H17ClFN3O2/c1-17-2-3-18(6-9(17)7-19)13(20)10-4-8(14)5-11(15)12(10)16/h4-5,9,19H,2-3,6-7,16H2,1H3
InChIKeyOCXYIQSHOUSSJV-UHFFFAOYSA-N
XLogP0.81
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-5-chloro-3-fluorobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid
CID 122126322
[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 77082052
(2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone
CID 124739681
(5-amino-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63604305
(2-amino-3-methylphenyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 63602925
(4-aminophenyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 63603575
(2-amino-3,5-dichlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 11748246
1-(2-amino-5-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone
CID 18386558
(4-chloro-2-fluorophenyl)-[(3R)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]methanone
CID 129484977
[4-(3-fluoro-4-hydroxyphenyl)phenyl]-[(3R)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 126432795
(5-chloro-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61224266
(2-amino-5-bromo-3-pyridinyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 63605142

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-chloro-3-fluorophenyl)-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
The IUPAC name of (2-amino-5-chloro-3-fluorophenyl)-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone (CID 126825227) is (2-amino-5-chloro-3-fluorophenyl)-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-amino-5-chloro-3-fluorophenyl)-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2-amino-5-chloro-3-fluorophenyl)-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone is CN1CCN(C(=O)c2cc(Cl)cc(F)c2N)CC1CO.
What is the InChIKey of (2-amino-5-chloro-3-fluorophenyl)-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
The InChIKey is OCXYIQSHOUSSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O2/c1-17-2-3-18(6-9(17)7-19)13(20)10-4-8(14)5-11(15)12(10)16/h4-5,9,19H,2-3,6-7,16H2,1H3.
What are the key properties of (2-amino-5-chloro-3-fluorophenyl)-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone?
(2-amino-5-chloro-3-fluorophenyl)-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone has a molecular weight of 301.75 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-chloro-3-fluorophenyl)-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 126825227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).