2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C12H8F12N2O2 — CID 59552294

IUPAC2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc(C(O)(C(F)(F)F)C(F)(F)F)c1N
InChIInChI=1S/C12H8F12N2O2/c13-9(14,15)7(27,10(16,17)18)3-1-2-4(6(26)5(3)25)8(28,11(19,20)21)12(22,23)24/h1-2,27-28H,25-26H2
InChIKeyPZDIAEZMIFFNAJ-UHFFFAOYSA-N
MW440.18 g/mol
LogP3.48
Rot. Bonds2

About 2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 59552294) has the molecular formula C12H8F12N2O2 and a molecular weight of 440.18 g/mol. Its IUPAC name is 2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID59552294
Molecular FormulaC12H8F12N2O2
Molecular Weight440.18 g/mol
Exact Mass440.04
IUPAC Name2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc(C(O)(C(F)(F)F)C(F)(F)F)c1N
InChIInChI=1S/C12H8F12N2O2/c13-9(14,15)7(27,10(16,17)18)3-1-2-4(6(26)5(3)25)8(28,11(19,20)21)12(22,23)24/h1-2,27-28H,25-26H2
InChIKeyPZDIAEZMIFFNAJ-UHFFFAOYSA-N
XLogP3.48
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.18
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 59552294) is 2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc(C(O)(C(F)(F)F)C(F)(F)F)c1N.
What is the InChIKey of 2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is PZDIAEZMIFFNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F12N2O2/c13-9(14,15)7(27,10(16,17)18)3-1-2-4(6(26)5(3)25)8(28,11(19,20)21)12(22,23)24/h1-2,27-28H,25-26H2.
What are the key properties of 2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 440.18 g/mol, XLogP of 3.48, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 59552294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).