5-amino-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,6-diol

C11H12F3NO2 — CID 152648823

IUPAC5-amino-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,6-diol
SMILESNc1c(O)ccc2c1CCC(O)(C(F)(F)F)C2
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)10(17)4-3-7-6(5-10)1-2-8(16)9(7)15/h1-2,16-17H,3-5,15H2
InChIKeyZHCVZPQJTXKDLO-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.76
Rot. Bonds

About 5-amino-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,6-diol

5-amino-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,6-diol (PubChem CID 152648823) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 5-amino-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,6-diol.

Molecular Properties

Compound Name5-amino-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,6-diol
PubChem CID152648823
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name5-amino-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,6-diol
SMILESNc1c(O)ccc2c1CCC(O)(C(F)(F)F)C2
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)10(17)4-3-7-6(5-10)1-2-8(16)9(7)15/h1-2,16-17H,3-5,15H2
InChIKeyZHCVZPQJTXKDLO-UHFFFAOYSA-N
XLogP1.76
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-amino-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,6-diol?
The IUPAC name of 5-amino-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,6-diol (CID 152648823) is 5-amino-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,6-diol.
What is the SMILES notation for 5-amino-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,6-diol?
The canonical SMILES for 5-amino-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,6-diol is Nc1c(O)ccc2c1CCC(O)(C(F)(F)F)C2.
What is the InChIKey of 5-amino-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,6-diol?
The InChIKey is ZHCVZPQJTXKDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-11(13,14)10(17)4-3-7-6(5-10)1-2-8(16)9(7)15/h1-2,16-17H,3-5,15H2.
What are the key properties of 5-amino-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,6-diol?
5-amino-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,6-diol has a molecular weight of 247.22 g/mol, XLogP of 1.76, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,6-diol is sourced from PubChem (CID 152648823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).