N-[(3-fluorophenyl)methyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine

C23H22F4N2 — CID 7271677

About N-[(3-fluorophenyl)methyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine

N-[(3-fluorophenyl)methyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine (PubChem CID 7271677) has the molecular formula C23H22F4N2 and a molecular weight of 402.44 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine.

Molecular Properties

• Compound Name: N-[(3-fluorophenyl)methyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine
• PubChem CID: 7271677
• Molecular Formula: C23H22F4N2
• Molecular Weight: 402.44 g/mol
• Exact Mass: 402.17
• IUPAC Name: N-[(3-fluorophenyl)methyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine
• SMILES: C=CCN(Cc1cccc(F)c1)Cc1cccn1Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H22F4N2/c1-2-11-28(15-19-7-4-9-21(24)14-19)17-22-10-5-12-29(22)16-18-6-3-8-20(13-18)23(25,26)27/h2-10,12-14H,1,11,15-17H2
• InChIKey: GRNOCXGILRQBLA-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.44
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine?

The IUPAC name of N-[(3-fluorophenyl)methyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine (CID 7271677) is N-[(3-fluorophenyl)methyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine.

What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine?

The canonical SMILES for N-[(3-fluorophenyl)methyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine is C=CCN(Cc1cccc(F)c1)Cc1cccn1Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[(3-fluorophenyl)methyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine?

The InChIKey is GRNOCXGILRQBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2/c1-2-11-28(15-19-7-4-9-21(24)14-19)17-22-10-5-12-29(22)16-18-6-3-8-20(13-18)23(25,26)27/h2-10,12-14H,1,11,15-17H2.

What are the key properties of N-[(3-fluorophenyl)methyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine?

N-[(3-fluorophenyl)methyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine has a molecular weight of 402.44 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluorophenyl)methyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 7271677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).