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

C16H10F12N2O2 — CID 87435031

About 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

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 (PubChem CID 87435031) has the molecular formula C16H10F12N2O2 and a molecular weight of 490.24 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 87435031
• Molecular Formula: C16H10F12N2O2
• Molecular Weight: 490.24 g/mol
• Exact Mass: 490.06
• IUPAC Name: 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
• SMILES: Nc1ccc2c(N)c(C(O)(C(F)(F)F)C(F)(F)F)ccc2c1C(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H10F12N2O2/c17-13(18,19)11(31,14(20,21)22)7-3-1-5-6(10(7)30)2-4-8(29)9(5)12(32,15(23,24)25)16(26,27)28/h1-4,31-32H,29-30H2
• InChIKey: WFGIRQCISHQVIR-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 92.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.24
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Nc1ccc2c(N)c(C(O)(C(F)(F)F)C(F)(F)F)ccc2c1C(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is WFGIRQCISHQVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F12N2O2/c17-13(18,19)11(31,14(20,21)22)7-3-1-5-6(10(7)30)2-4-8(29)9(5)12(32,15(23,24)25)16(26,27)28/h1-4,31-32H,29-30H2.

What are the key properties of 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?

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 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-[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 is sourced from PubChem (CID 87435031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).