1-[1-(3-bromophenyl)-5,5,5-trifluoro-4-hydroxy-2,4-dimethylpentan-2-yl]quinolin-4-one

C22H21BrF3NO2 — CID 71091042

IUPAC1-[1-(3-bromophenyl)-5,5,5-trifluoro-4-hydroxy-2,4-dimethylpentan-2-yl]quinolin-4-one
SMILESCC(Cc1cccc(Br)c1)(CC(C)(O)C(F)(F)F)n1ccc(=O)c2ccccc21
InChIInChI=1S/C22H21BrF3NO2/c1-20(14-21(2,29)22(24,25)26,13-15-6-5-7-16(23)12-15)27-11-10-19(28)17-8-3-4-9-18(17)27/h3-12,29H,13-14H2,1-2H3
InChIKeyLDUTVQWGWSVMQV-UHFFFAOYSA-N
MW468.31 g/mol
LogP5.43
Rot. Bonds5

About 1-[1-(3-bromophenyl)-5,5,5-trifluoro-4-hydroxy-2,4-dimethylpentan-2-yl]quinolin-4-one

1-[1-(3-bromophenyl)-5,5,5-trifluoro-4-hydroxy-2,4-dimethylpentan-2-yl]quinolin-4-one (PubChem CID 71091042) has the molecular formula C22H21BrF3NO2 and a molecular weight of 468.31 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-5,5,5-trifluoro-4-hydroxy-2,4-dimethylpentan-2-yl]quinolin-4-one.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-5,5,5-trifluoro-4-hydroxy-2,4-dimethylpentan-2-yl]quinolin-4-one
PubChem CID71091042
Molecular FormulaC22H21BrF3NO2
Molecular Weight468.31 g/mol
Exact Mass467.07
IUPAC Name1-[1-(3-bromophenyl)-5,5,5-trifluoro-4-hydroxy-2,4-dimethylpentan-2-yl]quinolin-4-one
SMILESCC(Cc1cccc(Br)c1)(CC(C)(O)C(F)(F)F)n1ccc(=O)c2ccccc21
InChIInChI=1S/C22H21BrF3NO2/c1-20(14-21(2,29)22(24,25)26,13-15-6-5-7-16(23)12-15)27-11-10-19(28)17-8-3-4-9-18(17)27/h3-12,29H,13-14H2,1-2H3
InChIKeyLDUTVQWGWSVMQV-UHFFFAOYSA-N
XLogP5.43
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.31
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-5,5,5-trifluoro-4-hydroxy-2,4-dimethylpentan-2-yl]quinolin-4-one?
The IUPAC name of 1-[1-(3-bromophenyl)-5,5,5-trifluoro-4-hydroxy-2,4-dimethylpentan-2-yl]quinolin-4-one (CID 71091042) is 1-[1-(3-bromophenyl)-5,5,5-trifluoro-4-hydroxy-2,4-dimethylpentan-2-yl]quinolin-4-one.
What is the SMILES notation for 1-[1-(3-bromophenyl)-5,5,5-trifluoro-4-hydroxy-2,4-dimethylpentan-2-yl]quinolin-4-one?
The canonical SMILES for 1-[1-(3-bromophenyl)-5,5,5-trifluoro-4-hydroxy-2,4-dimethylpentan-2-yl]quinolin-4-one is CC(Cc1cccc(Br)c1)(CC(C)(O)C(F)(F)F)n1ccc(=O)c2ccccc21.
What is the InChIKey of 1-[1-(3-bromophenyl)-5,5,5-trifluoro-4-hydroxy-2,4-dimethylpentan-2-yl]quinolin-4-one?
The InChIKey is LDUTVQWGWSVMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF3NO2/c1-20(14-21(2,29)22(24,25)26,13-15-6-5-7-16(23)12-15)27-11-10-19(28)17-8-3-4-9-18(17)27/h3-12,29H,13-14H2,1-2H3.
What are the key properties of 1-[1-(3-bromophenyl)-5,5,5-trifluoro-4-hydroxy-2,4-dimethylpentan-2-yl]quinolin-4-one?
1-[1-(3-bromophenyl)-5,5,5-trifluoro-4-hydroxy-2,4-dimethylpentan-2-yl]quinolin-4-one has a molecular weight of 468.31 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)-5,5,5-trifluoro-4-hydroxy-2,4-dimethylpentan-2-yl]quinolin-4-one is sourced from PubChem (CID 71091042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).