2-hydroxy-3-(methylamino)-6-(trifluoromethyl)benzaldehyde

C9H8F3NO2 — CID 143077313

IUPAC2-hydroxy-3-(methylamino)-6-(trifluoromethyl)benzaldehyde
SMILESCNc1ccc(C(F)(F)F)c(C=O)c1O
InChIInChI=1S/C9H8F3NO2/c1-13-7-3-2-6(9(10,11)12)5(4-14)8(7)15/h2-4,13,15H,1H3
InChIKeyHAXTVENQVMOLRZ-UHFFFAOYSA-N
MW219.16 g/mol
LogP2.27
Rot. Bonds2

About 2-hydroxy-3-(methylamino)-6-(trifluoromethyl)benzaldehyde

2-hydroxy-3-(methylamino)-6-(trifluoromethyl)benzaldehyde (PubChem CID 143077313) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 2-hydroxy-3-(methylamino)-6-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-3-(methylamino)-6-(trifluoromethyl)benzaldehyde
PubChem CID143077313
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name2-hydroxy-3-(methylamino)-6-(trifluoromethyl)benzaldehyde
SMILESCNc1ccc(C(F)(F)F)c(C=O)c1O
InChIInChI=1S/C9H8F3NO2/c1-13-7-3-2-6(9(10,11)12)5(4-14)8(7)15/h2-4,13,15H,1H3
InChIKeyHAXTVENQVMOLRZ-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(methylamino)-6-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-hydroxy-3-(methylamino)-6-(trifluoromethyl)benzaldehyde (CID 143077313) is 2-hydroxy-3-(methylamino)-6-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-hydroxy-3-(methylamino)-6-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-hydroxy-3-(methylamino)-6-(trifluoromethyl)benzaldehyde is CNc1ccc(C(F)(F)F)c(C=O)c1O.
What is the InChIKey of 2-hydroxy-3-(methylamino)-6-(trifluoromethyl)benzaldehyde?
The InChIKey is HAXTVENQVMOLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c1-13-7-3-2-6(9(10,11)12)5(4-14)8(7)15/h2-4,13,15H,1H3.
What are the key properties of 2-hydroxy-3-(methylamino)-6-(trifluoromethyl)benzaldehyde?
2-hydroxy-3-(methylamino)-6-(trifluoromethyl)benzaldehyde has a molecular weight of 219.16 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(methylamino)-6-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 143077313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).