3-[2-(methylamino)ethyl]-6-(trifluoromethyl)benzene-1,2-diol

C10H12F3NO2 — CID 84698362

IUPAC3-[2-(methylamino)ethyl]-6-(trifluoromethyl)benzene-1,2-diol
SMILESCNCCc1ccc(C(F)(F)F)c(O)c1O
InChIInChI=1S/C10H12F3NO2/c1-14-5-4-6-2-3-7(10(11,12)13)9(16)8(6)15/h2-3,14-16H,4-5H2,1H3
InChIKeyQIQMIUVDSHLHRZ-UHFFFAOYSA-N
MW235.20 g/mol
LogP1.88
Rot. Bonds3

About 3-[2-(methylamino)ethyl]-6-(trifluoromethyl)benzene-1,2-diol

3-[2-(methylamino)ethyl]-6-(trifluoromethyl)benzene-1,2-diol (PubChem CID 84698362) has the molecular formula C10H12F3NO2 and a molecular weight of 235.20 g/mol. Its IUPAC name is 3-[2-(methylamino)ethyl]-6-(trifluoromethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-[2-(methylamino)ethyl]-6-(trifluoromethyl)benzene-1,2-diol
PubChem CID84698362
Molecular FormulaC10H12F3NO2
Molecular Weight235.20 g/mol
Exact Mass235.08
IUPAC Name3-[2-(methylamino)ethyl]-6-(trifluoromethyl)benzene-1,2-diol
SMILESCNCCc1ccc(C(F)(F)F)c(O)c1O
InChIInChI=1S/C10H12F3NO2/c1-14-5-4-6-2-3-7(10(11,12)13)9(16)8(6)15/h2-3,14-16H,4-5H2,1H3
InChIKeyQIQMIUVDSHLHRZ-UHFFFAOYSA-N
XLogP1.88
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)ethyl]-6-(trifluoromethyl)benzene-1,2-diol?
The IUPAC name of 3-[2-(methylamino)ethyl]-6-(trifluoromethyl)benzene-1,2-diol (CID 84698362) is 3-[2-(methylamino)ethyl]-6-(trifluoromethyl)benzene-1,2-diol.
What is the SMILES notation for 3-[2-(methylamino)ethyl]-6-(trifluoromethyl)benzene-1,2-diol?
The canonical SMILES for 3-[2-(methylamino)ethyl]-6-(trifluoromethyl)benzene-1,2-diol is CNCCc1ccc(C(F)(F)F)c(O)c1O.
What is the InChIKey of 3-[2-(methylamino)ethyl]-6-(trifluoromethyl)benzene-1,2-diol?
The InChIKey is QIQMIUVDSHLHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2/c1-14-5-4-6-2-3-7(10(11,12)13)9(16)8(6)15/h2-3,14-16H,4-5H2,1H3.
What are the key properties of 3-[2-(methylamino)ethyl]-6-(trifluoromethyl)benzene-1,2-diol?
3-[2-(methylamino)ethyl]-6-(trifluoromethyl)benzene-1,2-diol has a molecular weight of 235.20 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)ethyl]-6-(trifluoromethyl)benzene-1,2-diol is sourced from PubChem (CID 84698362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).