3-amino-5-[2-(3-amino-4,5-dihydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diol

C15H12F6N2O4 — CID 139795016

IUPAC3-amino-5-[2-(3-amino-4,5-dihydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diol
SMILESNc1cc(C(c2cc(N)c(O)c(O)c2)(C(F)(F)F)C(F)(F)F)cc(O)c1O
InChIInChI=1S/C15H12F6N2O4/c16-14(17,18)13(15(19,20)21,5-1-7(22)11(26)9(24)3-5)6-2-8(23)12(27)10(25)4-6/h1-4,24-27H,22-23H2
InChIKeyFOVFSYVWKPBCOF-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.08
Rot. Bonds2

About 3-amino-5-[2-(3-amino-4,5-dihydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diol

3-amino-5-[2-(3-amino-4,5-dihydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diol (PubChem CID 139795016) has the molecular formula C15H12F6N2O4 and a molecular weight of 398.26 g/mol. Its IUPAC name is 3-amino-5-[2-(3-amino-4,5-dihydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-amino-5-[2-(3-amino-4,5-dihydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diol
PubChem CID139795016
Molecular FormulaC15H12F6N2O4
Molecular Weight398.26 g/mol
Exact Mass398.07
IUPAC Name3-amino-5-[2-(3-amino-4,5-dihydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diol
SMILESNc1cc(C(c2cc(N)c(O)c(O)c2)(C(F)(F)F)C(F)(F)F)cc(O)c1O
InChIInChI=1S/C15H12F6N2O4/c16-14(17,18)13(15(19,20)21,5-1-7(22)11(26)9(24)3-5)6-2-8(23)12(27)10(25)4-6/h1-4,24-27H,22-23H2
InChIKeyFOVFSYVWKPBCOF-UHFFFAOYSA-N
XLogP3.08
TPSA132.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.26
LogP ≤ 53.08
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-(3-amino-4,5-dihydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diol?
The IUPAC name of 3-amino-5-[2-(3-amino-4,5-dihydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diol (CID 139795016) is 3-amino-5-[2-(3-amino-4,5-dihydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diol.
What is the SMILES notation for 3-amino-5-[2-(3-amino-4,5-dihydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diol?
The canonical SMILES for 3-amino-5-[2-(3-amino-4,5-dihydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diol is Nc1cc(C(c2cc(N)c(O)c(O)c2)(C(F)(F)F)C(F)(F)F)cc(O)c1O.
What is the InChIKey of 3-amino-5-[2-(3-amino-4,5-dihydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diol?
The InChIKey is FOVFSYVWKPBCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N2O4/c16-14(17,18)13(15(19,20)21,5-1-7(22)11(26)9(24)3-5)6-2-8(23)12(27)10(25)4-6/h1-4,24-27H,22-23H2.
What are the key properties of 3-amino-5-[2-(3-amino-4,5-dihydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diol?
3-amino-5-[2-(3-amino-4,5-dihydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diol has a molecular weight of 398.26 g/mol, XLogP of 3.08, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(3-amino-4,5-dihydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diol is sourced from PubChem (CID 139795016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).