8-bromo-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylchromen-4-one

C16H16BrF2NO2 — CID 176865083

IUPAC8-bromo-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylchromen-4-one
SMILESCc1cc(Br)c2oc(N3CCC(F)(F)CC3)c(C)c(=O)c2c1
InChIInChI=1S/C16H16BrF2NO2/c1-9-7-11-13(21)10(2)15(22-14(11)12(17)8-9)20-5-3-16(18,19)4-6-20/h7-8H,3-6H2,1-2H3
InChIKeyMKRSUIZIGGAFFW-UHFFFAOYSA-N
MW372.21 g/mol
LogP4.41
Rot. Bonds1

About 8-bromo-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylchromen-4-one

8-bromo-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylchromen-4-one (PubChem CID 176865083) has the molecular formula C16H16BrF2NO2 and a molecular weight of 372.21 g/mol. Its IUPAC name is 8-bromo-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylchromen-4-one.

Molecular Properties

Compound Name8-bromo-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylchromen-4-one
PubChem CID176865083
Molecular FormulaC16H16BrF2NO2
Molecular Weight372.21 g/mol
Exact Mass371.03
IUPAC Name8-bromo-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylchromen-4-one
SMILESCc1cc(Br)c2oc(N3CCC(F)(F)CC3)c(C)c(=O)c2c1
InChIInChI=1S/C16H16BrF2NO2/c1-9-7-11-13(21)10(2)15(22-14(11)12(17)8-9)20-5-3-16(18,19)4-6-20/h7-8H,3-6H2,1-2H3
InChIKeyMKRSUIZIGGAFFW-UHFFFAOYSA-N
XLogP4.41
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylchromen-4-one?
The IUPAC name of 8-bromo-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylchromen-4-one (CID 176865083) is 8-bromo-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylchromen-4-one.
What is the SMILES notation for 8-bromo-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylchromen-4-one?
The canonical SMILES for 8-bromo-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylchromen-4-one is Cc1cc(Br)c2oc(N3CCC(F)(F)CC3)c(C)c(=O)c2c1.
What is the InChIKey of 8-bromo-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylchromen-4-one?
The InChIKey is MKRSUIZIGGAFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO2/c1-9-7-11-13(21)10(2)15(22-14(11)12(17)8-9)20-5-3-16(18,19)4-6-20/h7-8H,3-6H2,1-2H3.
What are the key properties of 8-bromo-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylchromen-4-one?
8-bromo-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylchromen-4-one has a molecular weight of 372.21 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(4,4-difluoropiperidin-1-yl)-3,6-dimethylchromen-4-one is sourced from PubChem (CID 176865083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).