lithium;1-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide

C22H23BrCl2F4LiNO2 — CID 157249126

About lithium;1-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide

lithium;1-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide (PubChem CID 157249126) has the molecular formula C22H23BrCl2F4LiNO2 and a molecular weight of 567.17 g/mol. Its IUPAC name is lithium;1-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide.

Molecular Properties

• Compound Name: lithium;1-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide
• PubChem CID: 157249126
• Molecular Formula: C22H23BrCl2F4LiNO2
• Molecular Weight: 567.17 g/mol
• Exact Mass: 565.04
• IUPAC Name: lithium;1-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide
• SMILES: CC(C)[N-]C(C)C.O=C(CC(O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(F)c(Br)c1.[Li+]
• InChI: InChI=1S/C16H9BrCl2F4O2.C6H14N.Li/c17-12-3-8(1-2-13(12)20)14(24)7-15(25,16(21,22)23)9-4-10(18)6-11(19)5-9;1-5(2)7-6(3)4;/h1-6,25H,7H2;5-6H,1-4H3;/q;-1;+1
• InChIKey: AWDBOEUQMRNUOP-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 51.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.17
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of lithium;1-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide?

The IUPAC name of lithium;1-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide (CID 157249126) is lithium;1-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide.

What is the SMILES notation for lithium;1-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide?

The canonical SMILES for lithium;1-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide is CC(C)[N-]C(C)C.O=C(CC(O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(F)c(Br)c1.[Li+].

What is the InChIKey of lithium;1-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide?

The InChIKey is AWDBOEUQMRNUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrCl2F4O2.C6H14N.Li/c17-12-3-8(1-2-13(12)20)14(24)7-15(25,16(21,22)23)9-4-10(18)6-11(19)5-9;1-5(2)7-6(3)4;/h1-6,25H,7H2;5-6H,1-4H3;/q;-1;+1.

What are the key properties of lithium;1-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide?

lithium;1-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide has a molecular weight of 567.17 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide is sourced from PubChem (CID 157249126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).