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

C18H21BrFNO2 — CID 156876591

IUPAC8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-fluorochromen-4-one
SMILESCC(Br)c1cc(F)cc2c(=O)cc(N3CCC(C)(C)CC3)oc12
InChIInChI=1S/C18H21BrFNO2/c1-11(19)13-8-12(20)9-14-15(22)10-16(23-17(13)14)21-6-4-18(2,3)5-7-21/h8-11H,4-7H2,1-3H3
InChIKeyHQUXGNZOAKIPRC-UHFFFAOYSA-N
MW382.27 g/mol
LogP5.01
Rot. Bonds2

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

8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-fluorochromen-4-one (PubChem CID 156876591) has the molecular formula C18H21BrFNO2 and a molecular weight of 382.27 g/mol. Its IUPAC name is 8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-fluorochromen-4-one.

Molecular Properties

Compound Name8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-fluorochromen-4-one
PubChem CID156876591
Molecular FormulaC18H21BrFNO2
Molecular Weight382.27 g/mol
Exact Mass381.07
IUPAC Name8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-fluorochromen-4-one
SMILESCC(Br)c1cc(F)cc2c(=O)cc(N3CCC(C)(C)CC3)oc12
InChIInChI=1S/C18H21BrFNO2/c1-11(19)13-8-12(20)9-14-15(22)10-16(23-17(13)14)21-6-4-18(2,3)5-7-21/h8-11H,4-7H2,1-3H3
InChIKeyHQUXGNZOAKIPRC-UHFFFAOYSA-N
XLogP5.01
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.27
LogP ≤ 55.01
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-fluorochromen-4-one?
The IUPAC name of 8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-fluorochromen-4-one (CID 156876591) is 8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-fluorochromen-4-one.
What is the SMILES notation for 8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-fluorochromen-4-one?
The canonical SMILES for 8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-fluorochromen-4-one is CC(Br)c1cc(F)cc2c(=O)cc(N3CCC(C)(C)CC3)oc12.
What is the InChIKey of 8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-fluorochromen-4-one?
The InChIKey is HQUXGNZOAKIPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFNO2/c1-11(19)13-8-12(20)9-14-15(22)10-16(23-17(13)14)21-6-4-18(2,3)5-7-21/h8-11H,4-7H2,1-3H3.
What are the key properties of 8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-fluorochromen-4-one?
8-(1-bromoethyl)-2-(4,4-dimethylpiperidin-1-yl)-6-fluorochromen-4-one has a molecular weight of 382.27 g/mol, XLogP of 5.01, 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-fluorochromen-4-one is sourced from PubChem (CID 156876591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).