4-bromo-2-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylbutan-2-yl]pyridine

C17H16BrF2NO2 — CID 170431493

IUPAC4-bromo-2-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylbutan-2-yl]pyridine
SMILESCC(c1ccc2c(c1)OC(F)(F)O2)C(C)(C)c1cc(Br)ccn1
InChIInChI=1S/C17H16BrF2NO2/c1-10(16(2,3)15-9-12(18)6-7-21-15)11-4-5-13-14(8-11)23-17(19,20)22-13/h4-10H,1-3H3
InChIKeyXBDMWBFPXZBWSO-UHFFFAOYSA-N
MW384.22 g/mol
LogP5.25
Rot. Bonds3

About 4-bromo-2-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylbutan-2-yl]pyridine

4-bromo-2-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylbutan-2-yl]pyridine (PubChem CID 170431493) has the molecular formula C17H16BrF2NO2 and a molecular weight of 384.22 g/mol. Its IUPAC name is 4-bromo-2-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylbutan-2-yl]pyridine.

Molecular Properties

Compound Name4-bromo-2-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylbutan-2-yl]pyridine
PubChem CID170431493
Molecular FormulaC17H16BrF2NO2
Molecular Weight384.22 g/mol
Exact Mass383.03
IUPAC Name4-bromo-2-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylbutan-2-yl]pyridine
SMILESCC(c1ccc2c(c1)OC(F)(F)O2)C(C)(C)c1cc(Br)ccn1
InChIInChI=1S/C17H16BrF2NO2/c1-10(16(2,3)15-9-12(18)6-7-21-15)11-4-5-13-14(8-11)23-17(19,20)22-13/h4-10H,1-3H3
InChIKeyXBDMWBFPXZBWSO-UHFFFAOYSA-N
XLogP5.25
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.22
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylbutan-2-yl]pyridine?
The IUPAC name of 4-bromo-2-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylbutan-2-yl]pyridine (CID 170431493) is 4-bromo-2-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylbutan-2-yl]pyridine.
What is the SMILES notation for 4-bromo-2-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylbutan-2-yl]pyridine?
The canonical SMILES for 4-bromo-2-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylbutan-2-yl]pyridine is CC(c1ccc2c(c1)OC(F)(F)O2)C(C)(C)c1cc(Br)ccn1.
What is the InChIKey of 4-bromo-2-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylbutan-2-yl]pyridine?
The InChIKey is XBDMWBFPXZBWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2NO2/c1-10(16(2,3)15-9-12(18)6-7-21-15)11-4-5-13-14(8-11)23-17(19,20)22-13/h4-10H,1-3H3.
What are the key properties of 4-bromo-2-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylbutan-2-yl]pyridine?
4-bromo-2-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylbutan-2-yl]pyridine has a molecular weight of 384.22 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylbutan-2-yl]pyridine is sourced from PubChem (CID 170431493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).