3,7-diamino-9,9-bis(trifluoromethyl)xanthene-2,6-diol

C15H10F6N2O3 — CID 59709573

IUPAC3,7-diamino-9,9-bis(trifluoromethyl)xanthene-2,6-diol
SMILESNc1cc2c(cc1O)Oc1cc(N)c(O)cc1C2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H10F6N2O3/c16-14(17,18)13(15(19,20)21)5-1-7(22)10(25)4-12(5)26-11-3-8(23)9(24)2-6(11)13/h1-4,24-25H,22-23H2
InChIKeyIQSZSKJPJZOTEU-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.78
Rot. Bonds

About 3,7-diamino-9,9-bis(trifluoromethyl)xanthene-2,6-diol

3,7-diamino-9,9-bis(trifluoromethyl)xanthene-2,6-diol (PubChem CID 59709573) has the molecular formula C15H10F6N2O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is 3,7-diamino-9,9-bis(trifluoromethyl)xanthene-2,6-diol.

Molecular Properties

Compound Name3,7-diamino-9,9-bis(trifluoromethyl)xanthene-2,6-diol
PubChem CID59709573
Molecular FormulaC15H10F6N2O3
Molecular Weight380.24 g/mol
Exact Mass380.06
IUPAC Name3,7-diamino-9,9-bis(trifluoromethyl)xanthene-2,6-diol
SMILESNc1cc2c(cc1O)Oc1cc(N)c(O)cc1C2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H10F6N2O3/c16-14(17,18)13(15(19,20)21)5-1-7(22)10(25)4-12(5)26-11-3-8(23)9(24)2-6(11)13/h1-4,24-25H,22-23H2
InChIKeyIQSZSKJPJZOTEU-UHFFFAOYSA-N
XLogP3.78
TPSA101.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3,7-diamino-9,9-bis(trifluoromethyl)xanthene-2,6-diol?
The IUPAC name of 3,7-diamino-9,9-bis(trifluoromethyl)xanthene-2,6-diol (CID 59709573) is 3,7-diamino-9,9-bis(trifluoromethyl)xanthene-2,6-diol.
What is the SMILES notation for 3,7-diamino-9,9-bis(trifluoromethyl)xanthene-2,6-diol?
The canonical SMILES for 3,7-diamino-9,9-bis(trifluoromethyl)xanthene-2,6-diol is Nc1cc2c(cc1O)Oc1cc(N)c(O)cc1C2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,7-diamino-9,9-bis(trifluoromethyl)xanthene-2,6-diol?
The InChIKey is IQSZSKJPJZOTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N2O3/c16-14(17,18)13(15(19,20)21)5-1-7(22)10(25)4-12(5)26-11-3-8(23)9(24)2-6(11)13/h1-4,24-25H,22-23H2.
What are the key properties of 3,7-diamino-9,9-bis(trifluoromethyl)xanthene-2,6-diol?
3,7-diamino-9,9-bis(trifluoromethyl)xanthene-2,6-diol has a molecular weight of 380.24 g/mol, XLogP of 3.78, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diamino-9,9-bis(trifluoromethyl)xanthene-2,6-diol is sourced from PubChem (CID 59709573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).