2-[2,5-diamino-3,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C18H8F24N2O4 — CID 59552284

IUPAC2-[2,5-diamino-3,4,6-tris(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)c(C(O)(C(F)(F)F)C(F)(F)F)c(N)c(C(O)(C(F)(F)F)C(F)(F)F)c1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H8F24N2O4/c19-11(20,21)7(45,12(22,23)24)1-2(8(46,13(25,26)27)14(28,29)30)6(44)4(10(48,17(37,38)39)18(40,41)42)3(5(1)43)9(47,15(31,32)33)16(34,35)36/h45-48H,43-44H2
InChIKeyPGDFDYBSTCTEGN-UHFFFAOYSA-N
MW772.22 g/mol
LogP6.10
Rot. Bonds4

About 2-[2,5-diamino-3,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2,5-diamino-3,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 59552284) has the molecular formula C18H8F24N2O4 and a molecular weight of 772.22 g/mol. Its IUPAC name is 2-[2,5-diamino-3,4,6-tris(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-[2,5-diamino-3,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID59552284
Molecular FormulaC18H8F24N2O4
Molecular Weight772.22 g/mol
Exact Mass772.01
IUPAC Name2-[2,5-diamino-3,4,6-tris(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)c(C(O)(C(F)(F)F)C(F)(F)F)c(N)c(C(O)(C(F)(F)F)C(F)(F)F)c1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H8F24N2O4/c19-11(20,21)7(45,12(22,23)24)1-2(8(46,13(25,26)27)14(28,29)30)6(44)4(10(48,17(37,38)39)18(40,41)42)3(5(1)43)9(47,15(31,32)33)16(34,35)36/h45-48H,43-44H2
InChIKeyPGDFDYBSTCTEGN-UHFFFAOYSA-N
XLogP6.10
TPSA132.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.22
LogP ≤ 56.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2,5-diamino-3,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

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
2-[1,6-diamino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87435031
2-[2,10-diamino-9-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87435052
2-[2,8-diamino-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tetracen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87435273
2-[4,5-diamino-8-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87435160
1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 631065
2-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 14384432
4,5,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzene-1,3-dicarboxylic acid
CID 87229395
2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 167218419
2-[3,6-diamino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87435130
2-[3,4-diamino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 167699667
2-[1,5-diamino-6-(2,2,2-trifluoro-1-hydroxyethyl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 154474538

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-diamino-3,4,6-tris(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-[2,5-diamino-3,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 59552284) is 2-[2,5-diamino-3,4,6-tris(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-[2,5-diamino-3,4,6-tris(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-[2,5-diamino-3,4,6-tris(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)c(C(O)(C(F)(F)F)C(F)(F)F)c(N)c(C(O)(C(F)(F)F)C(F)(F)F)c1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2,5-diamino-3,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is PGDFDYBSTCTEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F24N2O4/c19-11(20,21)7(45,12(22,23)24)1-2(8(46,13(25,26)27)14(28,29)30)6(44)4(10(48,17(37,38)39)18(40,41)42)3(5(1)43)9(47,15(31,32)33)16(34,35)36/h45-48H,43-44H2.
What are the key properties of 2-[2,5-diamino-3,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2,5-diamino-3,4,6-tris(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 772.22 g/mol, XLogP of 6.10, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-diamino-3,4,6-tris(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 59552284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).