(1R)-1-naphthalen-1-ylethanamine;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine;3-[3-(trifluoromethyl)phenyl]propanal

C44H42F6N2O — CID 158763688

About (1R)-1-naphthalen-1-ylethanamine;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine;3-[3-(trifluoromethyl)phenyl]propanal

(1R)-1-naphthalen-1-ylethanamine;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine;3-[3-(trifluoromethyl)phenyl]propanal (PubChem CID 158763688) has the molecular formula C44H42F6N2O and a molecular weight of 728.82 g/mol. Its IUPAC name is (1R)-1-naphthalen-1-ylethanamine;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine;3-[3-(trifluoromethyl)phenyl]propanal.

Molecular Properties

• Compound Name: (1R)-1-naphthalen-1-ylethanamine;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine;3-[3-(trifluoromethyl)phenyl]propanal
• PubChem CID: 158763688
• Molecular Formula: C44H42F6N2O
• Molecular Weight: 728.82 g/mol
• Exact Mass: 728.32
• IUPAC Name: (1R)-1-naphthalen-1-ylethanamine;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine;3-[3-(trifluoromethyl)phenyl]propanal
• SMILES: C[C@@H](/N=C/CCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.C[C@@H](N)c1cccc2ccccc12.O=CCCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H20F3N.C12H13N.C10H9F3O/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h2-5,7,9-16H,6,8H2,1H3;2-9H,13H2,1H3;1,3,5-7H,2,4H2/b26-14+;;/t16-;9-;/m11./s1
• InChIKey: IOZKSWHXOFHICV-FRWFZLCSSA-N
• XLogP: 12.32
• TPSA: 55.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.82
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-naphthalen-1-ylethanamine;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine;3-[3-(trifluoromethyl)phenyl]propanal?

The IUPAC name of (1R)-1-naphthalen-1-ylethanamine;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine;3-[3-(trifluoromethyl)phenyl]propanal (CID 158763688) is (1R)-1-naphthalen-1-ylethanamine;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine;3-[3-(trifluoromethyl)phenyl]propanal.

What is the SMILES notation for (1R)-1-naphthalen-1-ylethanamine;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine;3-[3-(trifluoromethyl)phenyl]propanal?

The canonical SMILES for (1R)-1-naphthalen-1-ylethanamine;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine;3-[3-(trifluoromethyl)phenyl]propanal is C[C@@H](/N=C/CCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.C[C@@H](N)c1cccc2ccccc12.O=CCCc1cccc(C(F)(F)F)c1.

What is the InChIKey of (1R)-1-naphthalen-1-ylethanamine;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine;3-[3-(trifluoromethyl)phenyl]propanal?

The InChIKey is IOZKSWHXOFHICV-FRWFZLCSSA-N. The full InChI is InChI=1S/C22H20F3N.C12H13N.C10H9F3O/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h2-5,7,9-16H,6,8H2,1H3;2-9H,13H2,1H3;1,3,5-7H,2,4H2/b26-14+;;/t16-;9-;/m11./s1.

What are the key properties of (1R)-1-naphthalen-1-ylethanamine;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine;3-[3-(trifluoromethyl)phenyl]propanal?

(1R)-1-naphthalen-1-ylethanamine;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine;3-[3-(trifluoromethyl)phenyl]propanal has a molecular weight of 728.82 g/mol, XLogP of 12.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-naphthalen-1-ylethanamine;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine;3-[3-(trifluoromethyl)phenyl]propanal is sourced from PubChem (CID 158763688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).