3,4-diamino-6-phenyl-5-(trifluoromethyl)benzene-1,2-diol

C13H11F3N2O2 — CID 174700407

IUPAC3,4-diamino-6-phenyl-5-(trifluoromethyl)benzene-1,2-diol
SMILESNc1c(N)c(C(F)(F)F)c(-c2ccccc2)c(O)c1O
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)8-7(6-4-2-1-3-5-6)11(19)12(20)10(18)9(8)17/h1-5,19-20H,17-18H2
InChIKeyFQAQFQWETHDMNQ-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.95
Rot. Bonds1

About 3,4-diamino-6-phenyl-5-(trifluoromethyl)benzene-1,2-diol

3,4-diamino-6-phenyl-5-(trifluoromethyl)benzene-1,2-diol (PubChem CID 174700407) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 3,4-diamino-6-phenyl-5-(trifluoromethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3,4-diamino-6-phenyl-5-(trifluoromethyl)benzene-1,2-diol
PubChem CID174700407
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name3,4-diamino-6-phenyl-5-(trifluoromethyl)benzene-1,2-diol
SMILESNc1c(N)c(C(F)(F)F)c(-c2ccccc2)c(O)c1O
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)8-7(6-4-2-1-3-5-6)11(19)12(20)10(18)9(8)17/h1-5,19-20H,17-18H2
InChIKeyFQAQFQWETHDMNQ-UHFFFAOYSA-N
XLogP2.95
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-6-phenyl-5-(trifluoromethyl)benzene-1,2-diol?
The IUPAC name of 3,4-diamino-6-phenyl-5-(trifluoromethyl)benzene-1,2-diol (CID 174700407) is 3,4-diamino-6-phenyl-5-(trifluoromethyl)benzene-1,2-diol.
What is the SMILES notation for 3,4-diamino-6-phenyl-5-(trifluoromethyl)benzene-1,2-diol?
The canonical SMILES for 3,4-diamino-6-phenyl-5-(trifluoromethyl)benzene-1,2-diol is Nc1c(N)c(C(F)(F)F)c(-c2ccccc2)c(O)c1O.
What is the InChIKey of 3,4-diamino-6-phenyl-5-(trifluoromethyl)benzene-1,2-diol?
The InChIKey is FQAQFQWETHDMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c14-13(15,16)8-7(6-4-2-1-3-5-6)11(19)12(20)10(18)9(8)17/h1-5,19-20H,17-18H2.
What are the key properties of 3,4-diamino-6-phenyl-5-(trifluoromethyl)benzene-1,2-diol?
3,4-diamino-6-phenyl-5-(trifluoromethyl)benzene-1,2-diol has a molecular weight of 284.24 g/mol, XLogP of 2.95, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-6-phenyl-5-(trifluoromethyl)benzene-1,2-diol is sourced from PubChem (CID 174700407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).