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

C10H11BrFNO2 — CID 117441633

IUPAC3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
SMILESNCCCc1cc2c(c(Br)c1F)OCO2
InChIInChI=1S/C10H11BrFNO2/c11-8-9(12)6(2-1-3-13)4-7-10(8)15-5-14-7/h4H,1-3,5,13H2
InChIKeyXHZXPRCFVIDOJC-UHFFFAOYSA-N
MW276.11 g/mol
LogP2.21
Rot. Bonds3

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

3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine (PubChem CID 117441633) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.11 g/mol. Its IUPAC name is 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine.

Molecular Properties

Compound Name3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
PubChem CID117441633
Molecular FormulaC10H11BrFNO2
Molecular Weight276.11 g/mol
Exact Mass275.00
IUPAC Name3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
SMILESNCCCc1cc2c(c(Br)c1F)OCO2
InChIInChI=1S/C10H11BrFNO2/c11-8-9(12)6(2-1-3-13)4-7-10(8)15-5-14-7/h4H,1-3,5,13H2
InChIKeyXHZXPRCFVIDOJC-UHFFFAOYSA-N
XLogP2.21
TPSA44.48 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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine?
The IUPAC name of 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine (CID 117441633) is 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine.
What is the SMILES notation for 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine?
The canonical SMILES for 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine is NCCCc1cc2c(c(Br)c1F)OCO2.
What is the InChIKey of 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine?
The InChIKey is XHZXPRCFVIDOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2/c11-8-9(12)6(2-1-3-13)4-7-10(8)15-5-14-7/h4H,1-3,5,13H2.
What are the key properties of 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine?
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine has a molecular weight of 276.11 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propan-1-amine is sourced from PubChem (CID 117441633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).