(1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine

C23H23F7N2O — CID 166912253

About (1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine

(1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine (PubChem CID 166912253) has the molecular formula C23H23F7N2O and a molecular weight of 476.44 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine.

Molecular Properties

• Compound Name: (1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine
• PubChem CID: 166912253
• Molecular Formula: C23H23F7N2O
• Molecular Weight: 476.44 g/mol
• Exact Mass: 476.17
• IUPAC Name: (1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine
• SMILES: COCC(C)(C)Cn1cc([C@H](N)C(F)(F)F)c2cc(F)c(-c3ccccc3C(F)(F)F)cc21
• InChI: InChI=1S/C23H23F7N2O/c1-21(2,12-33-3)11-32-10-16(20(31)23(28,29)30)15-8-18(24)14(9-19(15)32)13-6-4-5-7-17(13)22(25,26)27/h4-10,20H,11-12,31H2,1-3H3/t20-/m0/s1
• InChIKey: PKMFAHIBKDUIBS-FQEVSTJZSA-N
• XLogP: 6.70
• TPSA: 40.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.44
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine?

The IUPAC name of (1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine (CID 166912253) is (1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine.

What is the SMILES notation for (1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine?

The canonical SMILES for (1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine is COCC(C)(C)Cn1cc([C@H](N)C(F)(F)F)c2cc(F)c(-c3ccccc3C(F)(F)F)cc21.

What is the InChIKey of (1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine?

The InChIKey is PKMFAHIBKDUIBS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23F7N2O/c1-21(2,12-33-3)11-32-10-16(20(31)23(28,29)30)15-8-18(24)14(9-19(15)32)13-6-4-5-7-17(13)22(25,26)27/h4-10,20H,11-12,31H2,1-3H3/t20-/m0/s1.

What are the key properties of (1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine?

(1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine has a molecular weight of 476.44 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine is sourced from PubChem (CID 166912253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).