8-(1-bromo-2,2,2-trifluoroethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-methylchromen-4-one

C19H21BrF3NO2 — CID 166035241

IUPAC8-(1-bromo-2,2,2-trifluoroethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-methylchromen-4-one
SMILESCc1cc(C(Br)C(F)(F)F)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1
InChIInChI=1S/C19H21BrF3NO2/c1-11-8-12-14(25)10-15(24-6-4-18(2,3)5-7-24)26-16(12)13(9-11)17(20)19(21,22)23/h8-10,17H,4-7H2,1-3H3
InChIKeyUIUYBXXWZKISOX-UHFFFAOYSA-N
MW432.28 g/mol
LogP5.73
Rot. Bonds2

About 8-(1-bromo-2,2,2-trifluoroethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-methylchromen-4-one

8-(1-bromo-2,2,2-trifluoroethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-methylchromen-4-one (PubChem CID 166035241) has the molecular formula C19H21BrF3NO2 and a molecular weight of 432.28 g/mol. Its IUPAC name is 8-(1-bromo-2,2,2-trifluoroethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-methylchromen-4-one.

Molecular Properties

Compound Name8-(1-bromo-2,2,2-trifluoroethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-methylchromen-4-one
PubChem CID166035241
Molecular FormulaC19H21BrF3NO2
Molecular Weight432.28 g/mol
Exact Mass431.07
IUPAC Name8-(1-bromo-2,2,2-trifluoroethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-methylchromen-4-one
SMILESCc1cc(C(Br)C(F)(F)F)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1
InChIInChI=1S/C19H21BrF3NO2/c1-11-8-12-14(25)10-15(24-6-4-18(2,3)5-7-24)26-16(12)13(9-11)17(20)19(21,22)23/h8-10,17H,4-7H2,1-3H3
InChIKeyUIUYBXXWZKISOX-UHFFFAOYSA-N
XLogP5.73
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.28
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(1-bromo-2,2,2-trifluoroethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-methylchromen-4-one?
The IUPAC name of 8-(1-bromo-2,2,2-trifluoroethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-methylchromen-4-one (CID 166035241) is 8-(1-bromo-2,2,2-trifluoroethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-methylchromen-4-one.
What is the SMILES notation for 8-(1-bromo-2,2,2-trifluoroethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-methylchromen-4-one?
The canonical SMILES for 8-(1-bromo-2,2,2-trifluoroethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-methylchromen-4-one is Cc1cc(C(Br)C(F)(F)F)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1.
What is the InChIKey of 8-(1-bromo-2,2,2-trifluoroethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-methylchromen-4-one?
The InChIKey is UIUYBXXWZKISOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF3NO2/c1-11-8-12-14(25)10-15(24-6-4-18(2,3)5-7-24)26-16(12)13(9-11)17(20)19(21,22)23/h8-10,17H,4-7H2,1-3H3.
What are the key properties of 8-(1-bromo-2,2,2-trifluoroethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-methylchromen-4-one?
8-(1-bromo-2,2,2-trifluoroethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-methylchromen-4-one has a molecular weight of 432.28 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-bromo-2,2,2-trifluoroethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-methylchromen-4-one is sourced from PubChem (CID 166035241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).