(1S,2S)-6-fluoro-2-[2-[methyl-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol

C26H33F4NO2 — CID 70445480

About (1S,2S)-6-fluoro-2-[2-[methyl-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol

(1S,2S)-6-fluoro-2-[2-[methyl-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol (PubChem CID 70445480) has the molecular formula C26H33F4NO2 and a molecular weight of 467.55 g/mol. Its IUPAC name is (1S,2S)-6-fluoro-2-[2-[methyl-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol.

Molecular Properties

• Compound Name: (1S,2S)-6-fluoro-2-[2-[methyl-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol
• PubChem CID: 70445480
• Molecular Formula: C26H33F4NO2
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.24
• IUPAC Name: (1S,2S)-6-fluoro-2-[2-[methyl-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol
• SMILES: CC(C)[C@H]1c2ccc(F)cc2CC[C@]1(O)CCN(C)CCc1cccc(OCC(F)(F)F)c1
• InChI: InChI=1S/C26H33F4NO2/c1-18(2)24-23-8-7-21(27)16-20(23)9-11-25(24,32)12-14-31(3)13-10-19-5-4-6-22(15-19)33-17-26(28,29)30/h4-8,15-16,18,24,32H,9-14,17H2,1-3H3/t24-,25-/m0/s1
• InChIKey: UVMSCZCLGXPBBV-DQEYMECFSA-N
• XLogP: 5.75
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-6-fluoro-2-[2-[methyl-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?

The IUPAC name of (1S,2S)-6-fluoro-2-[2-[methyl-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol (CID 70445480) is (1S,2S)-6-fluoro-2-[2-[methyl-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol.

What is the SMILES notation for (1S,2S)-6-fluoro-2-[2-[methyl-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?

The canonical SMILES for (1S,2S)-6-fluoro-2-[2-[methyl-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol is CC(C)[C@H]1c2ccc(F)cc2CC[C@]1(O)CCN(C)CCc1cccc(OCC(F)(F)F)c1.

What is the InChIKey of (1S,2S)-6-fluoro-2-[2-[methyl-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?

The InChIKey is UVMSCZCLGXPBBV-DQEYMECFSA-N. The full InChI is InChI=1S/C26H33F4NO2/c1-18(2)24-23-8-7-21(27)16-20(23)9-11-25(24,32)12-14-31(3)13-10-19-5-4-6-22(15-19)33-17-26(28,29)30/h4-8,15-16,18,24,32H,9-14,17H2,1-3H3/t24-,25-/m0/s1.

What are the key properties of (1S,2S)-6-fluoro-2-[2-[methyl-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?

(1S,2S)-6-fluoro-2-[2-[methyl-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol has a molecular weight of 467.55 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-6-fluoro-2-[2-[methyl-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol is sourced from PubChem (CID 70445480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).