4-amino-5-[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-6-(trifluoromethyl)benzene-1,2,3-triol

C14H10F6N2O4 — CID 151767200

IUPAC4-amino-5-[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-6-(trifluoromethyl)benzene-1,2,3-triol
SMILESNc1ccc(C(F)(F)F)c(-c2c(N)c(O)c(O)c(O)c2C(F)(F)F)c1O
InChIInChI=1S/C14H10F6N2O4/c15-13(16,17)3-1-2-4(21)9(23)5(3)6-7(14(18,19)20)10(24)12(26)11(25)8(6)22/h1-2,23-26H,21-22H2
InChIKeyRRVFYIVFFOLFEZ-UHFFFAOYSA-N
MW384.23 g/mol
LogP3.38
Rot. Bonds1

About 4-amino-5-[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-6-(trifluoromethyl)benzene-1,2,3-triol

4-amino-5-[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-6-(trifluoromethyl)benzene-1,2,3-triol (PubChem CID 151767200) has the molecular formula C14H10F6N2O4 and a molecular weight of 384.23 g/mol. Its IUPAC name is 4-amino-5-[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-6-(trifluoromethyl)benzene-1,2,3-triol.

Molecular Properties

Compound Name4-amino-5-[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-6-(trifluoromethyl)benzene-1,2,3-triol
PubChem CID151767200
Molecular FormulaC14H10F6N2O4
Molecular Weight384.23 g/mol
Exact Mass384.05
IUPAC Name4-amino-5-[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-6-(trifluoromethyl)benzene-1,2,3-triol
SMILESNc1ccc(C(F)(F)F)c(-c2c(N)c(O)c(O)c(O)c2C(F)(F)F)c1O
InChIInChI=1S/C14H10F6N2O4/c15-13(16,17)3-1-2-4(21)9(23)5(3)6-7(14(18,19)20)10(24)12(26)11(25)8(6)22/h1-2,23-26H,21-22H2
InChIKeyRRVFYIVFFOLFEZ-UHFFFAOYSA-N
XLogP3.38
TPSA132.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.23
LogP ≤ 53.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

Analyze 4-amino-5-[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-6-(trifluoromethyl)benzene-1,2,3-triol with MolForge

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Related Compounds

6-Amino-2-[2-amino-3-hydroxy-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenol
CID 23496602
3-Amino-5-[2-(3-amino-4,5-dihydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diol
CID 139795016
2-Amino-4-[2-[4-amino-3-hydroxy-2-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-6-(trifluoromethyl)benzene-1,3-diol
CID 149945058
3-Amino-5-[2-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(trifluoromethyl)benzene-1,2-diol
CID 151549649
3,4-Diamino-6-phenyl-5-(trifluoromethyl)benzene-1,2-diol
CID 174700407
8-Aminonaphthalene-1,2,3,6-tetrol
CID 123540994
2,8-Diaminonaphthalene-1,3,6-triol
CID 123794255
Diaminobenzidine tetrahydroxide
CID 129718797
3,6-Diaminonaphthalene-1,2,4-triol
CID 129853616
2-Aminonaphthalene-1,3,4-triol
CID 129933260
4-Amino-6-(trifluoromethyl)benzene-1,2,3-triol
CID 84676542
4,8-Diamino-9,10-dihydroanthracene-1,2,3,10-tetrol
CID 170850546

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-6-(trifluoromethyl)benzene-1,2,3-triol?
The IUPAC name of 4-amino-5-[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-6-(trifluoromethyl)benzene-1,2,3-triol (CID 151767200) is 4-amino-5-[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-6-(trifluoromethyl)benzene-1,2,3-triol.
What is the SMILES notation for 4-amino-5-[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-6-(trifluoromethyl)benzene-1,2,3-triol?
The canonical SMILES for 4-amino-5-[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-6-(trifluoromethyl)benzene-1,2,3-triol is Nc1ccc(C(F)(F)F)c(-c2c(N)c(O)c(O)c(O)c2C(F)(F)F)c1O.
What is the InChIKey of 4-amino-5-[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-6-(trifluoromethyl)benzene-1,2,3-triol?
The InChIKey is RRVFYIVFFOLFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2O4/c15-13(16,17)3-1-2-4(21)9(23)5(3)6-7(14(18,19)20)10(24)12(26)11(25)8(6)22/h1-2,23-26H,21-22H2.
What are the key properties of 4-amino-5-[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-6-(trifluoromethyl)benzene-1,2,3-triol?
4-amino-5-[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-6-(trifluoromethyl)benzene-1,2,3-triol has a molecular weight of 384.23 g/mol, XLogP of 3.38, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-amino-2-hydroxy-6-(trifluoromethyl)phenyl]-6-(trifluoromethyl)benzene-1,2,3-triol is sourced from PubChem (CID 151767200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).