N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-nitrobenzamide

C20H12F6N2O4 — CID 10456839

About N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-nitrobenzamide

N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-nitrobenzamide (PubChem CID 10456839) has the molecular formula C20H12F6N2O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-nitrobenzamide
• PubChem CID: 10456839
• Molecular Formula: C20H12F6N2O4
• Molecular Weight: 458.31 g/mol
• Exact Mass: 458.07
• IUPAC Name: N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-nitrobenzamide
• SMILES: O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C20H12F6N2O4/c21-19(22,23)18(30,20(24,25)26)15-9-8-11-4-1-2-7-14(11)16(15)27-17(29)12-5-3-6-13(10-12)28(31)32/h1-10,30H,(H,27,29)
• InChIKey: HOIHZGNFCAITAJ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 92.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.31
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-nitrobenzamide?

The IUPAC name of N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-nitrobenzamide (CID 10456839) is N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-nitrobenzamide.

What is the SMILES notation for N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-nitrobenzamide?

The canonical SMILES for N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-nitrobenzamide is O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-nitrobenzamide?

The InChIKey is HOIHZGNFCAITAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6N2O4/c21-19(22,23)18(30,20(24,25)26)15-9-8-11-4-1-2-7-14(11)16(15)27-17(29)12-5-3-6-13(10-12)28(31)32/h1-10,30H,(H,27,29).

What are the key properties of N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-nitrobenzamide?

N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-nitrobenzamide has a molecular weight of 458.31 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 10456839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).