1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine

C11H13BrFNO2 — CID 117468385

IUPAC1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
SMILESCC(C)(N)Cc1c(F)c(Br)cc2c1OCO2
InChIInChI=1S/C11H13BrFNO2/c1-11(2,14)4-6-9(13)7(12)3-8-10(6)16-5-15-8/h3H,4-5,14H2,1-2H3
InChIKeyDAAQOFFAZHMBOH-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.60
Rot. Bonds2

About 1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine

1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine (PubChem CID 117468385) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
PubChem CID117468385
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
SMILESCC(C)(N)Cc1c(F)c(Br)cc2c1OCO2
InChIInChI=1S/C11H13BrFNO2/c1-11(2,14)4-6-9(13)7(12)3-8-10(6)16-5-15-8/h3H,4-5,14H2,1-2H3
InChIKeyDAAQOFFAZHMBOH-UHFFFAOYSA-N
XLogP2.60
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 117443600
1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine
CID 117323267
1-(7-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117432784
6-bromo-4-ethyl-1,3-benzodioxol-5-ol
CID 84704791
1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
CID 117483586
2-methyl-1-(7-methyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117296103
1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-2-amine
CID 117391135
1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117327780
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 117443582
7-(2-amino-2-methylpropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486511
O-[2-(8-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethyl]hydroxylamine
CID 117491175
4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol
CID 117409291

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine?
The IUPAC name of 1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine (CID 117468385) is 1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine.
What is the SMILES notation for 1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine?
The canonical SMILES for 1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine is CC(C)(N)Cc1c(F)c(Br)cc2c1OCO2.
What is the InChIKey of 1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine?
The InChIKey is DAAQOFFAZHMBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-11(2,14)4-6-9(13)7(12)3-8-10(6)16-5-15-8/h3H,4-5,14H2,1-2H3.
What are the key properties of 1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine?
1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine has a molecular weight of 290.13 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine is sourced from PubChem (CID 117468385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).