1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine

C11H11BrFNO2 — CID 117464678

IUPAC1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
SMILESNC1(Cc2cc3c(c(Br)c2F)OCO3)CC1
InChIInChI=1S/C11H11BrFNO2/c12-8-9(13)6(4-11(14)1-2-11)3-7-10(8)16-5-15-7/h3H,1-2,4-5,14H2
InChIKeyVWRQNXLCAOQHEH-UHFFFAOYSA-N
MW288.12 g/mol
LogP2.35
Rot. Bonds2

About 1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine

1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine (PubChem CID 117464678) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is 1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
PubChem CID117464678
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Name1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
SMILESNC1(Cc2cc3c(c(Br)c2F)OCO3)CC1
InChIInChI=1S/C11H11BrFNO2/c12-8-9(13)6(4-11(14)1-2-11)3-7-10(8)16-5-15-7/h3H,1-2,4-5,14H2
InChIKeyVWRQNXLCAOQHEH-UHFFFAOYSA-N
XLogP2.35
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine?
The IUPAC name of 1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine (CID 117464678) is 1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine?
The canonical SMILES for 1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine is NC1(Cc2cc3c(c(Br)c2F)OCO3)CC1.
What is the InChIKey of 1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine?
The InChIKey is VWRQNXLCAOQHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c12-8-9(13)6(4-11(14)1-2-11)3-7-10(8)16-5-15-7/h3H,1-2,4-5,14H2.
What are the key properties of 1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine?
1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine has a molecular weight of 288.12 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine is sourced from PubChem (CID 117464678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).