8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-(trifluoromethyl)chromen-4-one

C19H21BrF3NO2 — CID 156876634

IUPAC8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-(trifluoromethyl)chromen-4-one
SMILESCC(Br)c1cc(C(F)(F)F)cc2c(=O)cc(N3CCC(C)(C)CC3)oc12
InChIInChI=1S/C19H21BrF3NO2/c1-11(20)13-8-12(19(21,22)23)9-14-15(25)10-16(26-17(13)14)24-6-4-18(2,3)5-7-24/h8-11H,4-7H2,1-3H3
InChIKeyPPMRDROXWQUOGL-UHFFFAOYSA-N
MW432.28 g/mol
LogP5.89
Rot. Bonds2

About 8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-(trifluoromethyl)chromen-4-one

8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-(trifluoromethyl)chromen-4-one (PubChem CID 156876634) has the molecular formula C19H21BrF3NO2 and a molecular weight of 432.28 g/mol. Its IUPAC name is 8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-(trifluoromethyl)chromen-4-one
PubChem CID156876634
Molecular FormulaC19H21BrF3NO2
Molecular Weight432.28 g/mol
Exact Mass431.07
IUPAC Name8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-(trifluoromethyl)chromen-4-one
SMILESCC(Br)c1cc(C(F)(F)F)cc2c(=O)cc(N3CCC(C)(C)CC3)oc12
InChIInChI=1S/C19H21BrF3NO2/c1-11(20)13-8-12(19(21,22)23)9-14-15(25)10-16(26-17(13)14)24-6-4-18(2,3)5-7-24/h8-11H,4-7H2,1-3H3
InChIKeyPPMRDROXWQUOGL-UHFFFAOYSA-N
XLogP5.89
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 ≤ 55.89
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-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-(trifluoromethyl)chromen-4-one?
The IUPAC name of 8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-(trifluoromethyl)chromen-4-one (CID 156876634) is 8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-(trifluoromethyl)chromen-4-one is CC(Br)c1cc(C(F)(F)F)cc2c(=O)cc(N3CCC(C)(C)CC3)oc12.
What is the InChIKey of 8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-(trifluoromethyl)chromen-4-one?
The InChIKey is PPMRDROXWQUOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF3NO2/c1-11(20)13-8-12(19(21,22)23)9-14-15(25)10-16(26-17(13)14)24-6-4-18(2,3)5-7-24/h8-11H,4-7H2,1-3H3.
What are the key properties of 8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-(trifluoromethyl)chromen-4-one?
8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-(trifluoromethyl)chromen-4-one has a molecular weight of 432.28 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 156876634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).