[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone

C13H16F3N3O2 — CID 59675637

IUPAC[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2c(C(F)(F)F)ccc(N)c2O)CC1
InChIInChI=1S/C13H16F3N3O2/c1-18-4-6-19(7-5-18)12(21)10-8(13(14,15)16)2-3-9(17)11(10)20/h2-3,20H,4-7,17H2,1H3
InChIKeyYLHAESGSBCDVRJ-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.38
Rot. Bonds1

About [3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone

[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 59675637) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is [3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID59675637
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2c(C(F)(F)F)ccc(N)c2O)CC1
InChIInChI=1S/C13H16F3N3O2/c1-18-4-6-19(7-5-18)12(21)10-8(13(14,15)16)2-3-9(17)11(10)20/h2-3,20H,4-7,17H2,1H3
InChIKeyYLHAESGSBCDVRJ-UHFFFAOYSA-N
XLogP1.38
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone (CID 59675637) is [3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2c(C(F)(F)F)ccc(N)c2O)CC1.
What is the InChIKey of [3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is YLHAESGSBCDVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-18-4-6-19(7-5-18)12(21)10-8(13(14,15)16)2-3-9(17)11(10)20/h2-3,20H,4-7,17H2,1H3.
What are the key properties of [3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 303.28 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 59675637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).