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

C16H10F12N2O2 — CID 87435160

IUPAC2-[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
SMILESNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)c2c(C(O)(C(F)(F)F)C(F)(F)F)ccc(N)c12
InChIInChI=1S/C16H10F12N2O2/c17-13(18,19)11(31,14(20,21)22)5-1-3-7(29)10-8(30)4-2-6(9(5)10)12(32,15(23,24)25)16(26,27)28/h1-4,31-32H,29-30H2
InChIKeyIMWXHYHJGFQEAG-UHFFFAOYSA-N
MW490.24 g/mol
LogP4.63
Rot. Bonds2

About 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

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 (PubChem CID 87435160) has the molecular formula C16H10F12N2O2 and a molecular weight of 490.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID87435160
Molecular FormulaC16H10F12N2O2
Molecular Weight490.24 g/mol
Exact Mass490.06
IUPAC Name2-[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
SMILESNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)c2c(C(O)(C(F)(F)F)C(F)(F)F)ccc(N)c12
InChIInChI=1S/C16H10F12N2O2/c17-13(18,19)11(31,14(20,21)22)5-1-3-7(29)10-8(30)4-2-6(9(5)10)12(32,15(23,24)25)16(26,27)28/h1-4,31-32H,29-30H2
InChIKeyIMWXHYHJGFQEAG-UHFFFAOYSA-N
XLogP4.63
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.24
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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-(8-aminoquinolin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11243823
2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 76847626
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-(3,6-diaminoanthracen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87435064
2-(2,4-difluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 166610404
1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 18352095
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
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
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)c2c(C(O)(C(F)(F)F)C(F)(F)F)ccc(N)c12.
What is the InChIKey of 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?
The InChIKey is IMWXHYHJGFQEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F12N2O2/c17-13(18,19)11(31,14(20,21)22)5-1-3-7(29)10-8(30)4-2-6(9(5)10)12(32,15(23,24)25)16(26,27)28/h1-4,31-32H,29-30H2.
What are the key properties of 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?
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 has a molecular weight of 490.24 g/mol, XLogP of 4.63, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87435160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).