(2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol

C20H24BrClFNO3 — CID 51994496

About (2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol

(2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol (PubChem CID 51994496) has the molecular formula C20H24BrClFNO3 and a molecular weight of 460.77 g/mol. Its IUPAC name is (2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
• PubChem CID: 51994496
• Molecular Formula: C20H24BrClFNO3
• Molecular Weight: 460.77 g/mol
• Exact Mass: 459.06
• IUPAC Name: (2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
• SMILES: CCOc1cc(CN[C@@H](CC)CO)cc(Br)c1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C20H24BrClFNO3/c1-3-14(11-25)24-10-13-8-16(21)20(19(9-13)26-4-2)27-12-15-17(22)6-5-7-18(15)23/h5-9,14,24-25H,3-4,10-12H2,1-2H3/t14-/m0/s1
• InChIKey: YWXDWGAGTNMICC-AWEZNQCLSA-N
• XLogP: 5.08
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.77
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?

The IUPAC name of (2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol (CID 51994496) is (2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol.

What is the SMILES notation for (2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?

The canonical SMILES for (2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol is CCOc1cc(CN[C@@H](CC)CO)cc(Br)c1OCc1c(F)cccc1Cl.

What is the InChIKey of (2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?

The InChIKey is YWXDWGAGTNMICC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24BrClFNO3/c1-3-14(11-25)24-10-13-8-16(21)20(19(9-13)26-4-2)27-12-15-17(22)6-5-7-18(15)23/h5-9,14,24-25H,3-4,10-12H2,1-2H3/t14-/m0/s1.

What are the key properties of (2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?

(2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol has a molecular weight of 460.77 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol is sourced from PubChem (CID 51994496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).