(1S)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine

C23H15BrF9NO — CID 59459371

About (1S)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine

(1S)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 59459371) has the molecular formula C23H15BrF9NO and a molecular weight of 572.27 g/mol. Its IUPAC name is (1S)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

• Compound Name: (1S)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine
• PubChem CID: 59459371
• Molecular Formula: C23H15BrF9NO
• Molecular Weight: 572.27 g/mol
• Exact Mass: 571.02
• IUPAC Name: (1S)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine
• SMILES: N[C@](Cc1ccc(Br)cc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H15BrF9NO/c24-15-4-1-12(2-5-15)11-21(34,13-3-6-19(26)18(9-13)22(29,30)31)14-7-16(25)10-17(8-14)35-23(32,33)20(27)28/h1-10,20H,11,34H2/t21-/m0/s1
• InChIKey: OIYJPBIVZPEZTP-NRFANRHFSA-N
• XLogP: 7.43
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.27
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine?

The IUPAC name of (1S)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine (CID 59459371) is (1S)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine.

What is the SMILES notation for (1S)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine?

The canonical SMILES for (1S)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine is N[C@](Cc1ccc(Br)cc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of (1S)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine?

The InChIKey is OIYJPBIVZPEZTP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H15BrF9NO/c24-15-4-1-12(2-5-15)11-21(34,13-3-6-19(26)18(9-13)22(29,30)31)14-7-16(25)10-17(8-14)35-23(32,33)20(27)28/h1-10,20H,11,34H2/t21-/m0/s1.

What are the key properties of (1S)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine?

(1S)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 572.27 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-(4-bromophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 59459371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).