N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine

C22H21F3NO- — CID 46234196

About N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine

N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 46234196) has the molecular formula C22H21F3NO- and a molecular weight of 372.41 g/mol. Its IUPAC name is N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine
• PubChem CID: 46234196
• Molecular Formula: C22H21F3NO-
• Molecular Weight: 372.41 g/mol
• Exact Mass: 372.16
• IUPAC Name: N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine
• SMILES: C[C@H](c1cccc2ccccc12)N([O-])CCCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H21F3NO/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26(27)14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16H,6,8,14H2,1H3/q-1/t16-/m1/s1
• InChIKey: KZTXAWPZLGJYQH-MRXNPFEDSA-N
• XLogP: 6.35
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.41
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine?

The IUPAC name of N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine (CID 46234196) is N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine.

What is the SMILES notation for N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine?

The canonical SMILES for N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine is C[C@H](c1cccc2ccccc12)N([O-])CCCc1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine?

The InChIKey is KZTXAWPZLGJYQH-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21F3NO/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26(27)14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16H,6,8,14H2,1H3/q-1/t16-/m1/s1.

What are the key properties of N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine?

N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 372.41 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 46234196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).