2-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine

C10H11BrFNO2 — CID 117441637

IUPAC2-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
SMILESCC(CN)c1cc2c(c(Br)c1F)OCO2
InChIInChI=1S/C10H11BrFNO2/c1-5(3-13)6-2-7-10(15-4-14-7)8(11)9(6)12/h2,5H,3-4,13H2,1H3
InChIKeyMTNVKCVHUABWBP-UHFFFAOYSA-N
MW276.11 g/mol
LogP2.38
Rot. Bonds2

About 2-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine

2-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine (PubChem CID 117441637) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.11 g/mol. Its IUPAC name is 2-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine.

Molecular Properties

Compound Name2-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
PubChem CID117441637
Molecular FormulaC10H11BrFNO2
Molecular Weight276.11 g/mol
Exact Mass275.00
IUPAC Name2-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
SMILESCC(CN)c1cc2c(c(Br)c1F)OCO2
InChIInChI=1S/C10H11BrFNO2/c1-5(3-13)6-2-7-10(15-4-14-7)8(11)9(6)12/h2,5H,3-4,13H2,1H3
InChIKeyMTNVKCVHUABWBP-UHFFFAOYSA-N
XLogP2.38
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine?
The IUPAC name of 2-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine (CID 117441637) is 2-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine.
What is the SMILES notation for 2-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine?
The canonical SMILES for 2-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine is CC(CN)c1cc2c(c(Br)c1F)OCO2.
What is the InChIKey of 2-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine?
The InChIKey is MTNVKCVHUABWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2/c1-5(3-13)6-2-7-10(15-4-14-7)8(11)9(6)12/h2,5H,3-4,13H2,1H3.
What are the key properties of 2-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine?
2-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine has a molecular weight of 276.11 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine is sourced from PubChem (CID 117441637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).