(2R)-3-methyl-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butan-2-amine

C21H27F3N2 — CID 7207186

About (2R)-3-methyl-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butan-2-amine

(2R)-3-methyl-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butan-2-amine (PubChem CID 7207186) has the molecular formula C21H27F3N2 and a molecular weight of 364.46 g/mol. Its IUPAC name is (2R)-3-methyl-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butan-2-amine.

Molecular Properties

• Compound Name: (2R)-3-methyl-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butan-2-amine
• PubChem CID: 7207186
• Molecular Formula: C21H27F3N2
• Molecular Weight: 364.46 g/mol
• Exact Mass: 364.21
• IUPAC Name: (2R)-3-methyl-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butan-2-amine
• SMILES: C=CCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)[C@H](C)C(C)C
• InChI: InChI=1S/C21H27F3N2/c1-5-11-25(17(4)16(2)3)15-20-10-7-12-26(20)14-18-8-6-9-19(13-18)21(22,23)24/h5-10,12-13,16-17H,1,11,14-15H2,2-4H3/t17-/m1/s1
• InChIKey: PYURGHAHNBSFET-QGZVFWFLSA-N
• XLogP: 5.59
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.46
LogP ≤ 5	5.59
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 (2R)-3-methyl-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butan-2-amine?

The IUPAC name of (2R)-3-methyl-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butan-2-amine (CID 7207186) is (2R)-3-methyl-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butan-2-amine.

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

The canonical SMILES for (2R)-3-methyl-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butan-2-amine is C=CCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)[C@H](C)C(C)C.

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

The InChIKey is PYURGHAHNBSFET-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27F3N2/c1-5-11-25(17(4)16(2)3)15-20-10-7-12-26(20)14-18-8-6-9-19(13-18)21(22,23)24/h5-10,12-13,16-17H,1,11,14-15H2,2-4H3/t17-/m1/s1.

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

(2R)-3-methyl-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butan-2-amine has a molecular weight of 364.46 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-methyl-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butan-2-amine is sourced from PubChem (CID 7207186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).