2-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanamine

C10H11BrFNO2 — CID 117441638

IUPAC2-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanamine
SMILESCNCCc1c(F)cc2c(c1Br)OCO2
InChIInChI=1S/C10H11BrFNO2/c1-13-3-2-6-7(12)4-8-10(9(6)11)15-5-14-8/h4,13H,2-3,5H2,1H3
InChIKeyMUDVKJXJFRHGMH-UHFFFAOYSA-N
MW276.11 g/mol
LogP2.08
Rot. Bonds3

About 2-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanamine

2-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanamine (PubChem CID 117441638) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.11 g/mol. Its IUPAC name is 2-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanamine
PubChem CID117441638
Molecular FormulaC10H11BrFNO2
Molecular Weight276.11 g/mol
Exact Mass275.00
IUPAC Name2-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanamine
SMILESCNCCc1c(F)cc2c(c1Br)OCO2
InChIInChI=1S/C10H11BrFNO2/c1-13-3-2-6-7(12)4-8-10(9(6)11)15-5-14-8/h4,13H,2-3,5H2,1H3
InChIKeyMUDVKJXJFRHGMH-UHFFFAOYSA-N
XLogP2.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 64868326
3-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117470159
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)ethanol
CID 117434918
(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 117411650
2-(6-bromo-4H-1,3-benzodioxin-8-yl)-N-methylethanamine
CID 83903752
2-(7-methoxy-6-methyl-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 45097791
2-amino-1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)ethanone
CID 117441527
4-bromo-5-fluoro-3-[2-(methylamino)ethyl]benzene-1,2-diol
CID 117414379
N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine
CID 117414277
3-(6-fluoro-5-methoxy-1,3-benzodioxol-4-yl)propan-1-amine
CID 117326589
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal
CID 117439419
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84808158

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanamine?
The IUPAC name of 2-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanamine (CID 117441638) is 2-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanamine.
What is the SMILES notation for 2-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanamine?
The canonical SMILES for 2-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanamine is CNCCc1c(F)cc2c(c1Br)OCO2.
What is the InChIKey of 2-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanamine?
The InChIKey is MUDVKJXJFRHGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2/c1-13-3-2-6-7(12)4-8-10(9(6)11)15-5-14-8/h4,13H,2-3,5H2,1H3.
What are the key properties of 2-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanamine?
2-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanamine has a molecular weight of 276.11 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanamine is sourced from PubChem (CID 117441638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).