1-[(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine

C11H11BrFNO2 — CID 117464675

IUPAC1-[(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
SMILESNC1(Cc2c(F)cc3c(c2Br)OCO3)CC1
InChIInChI=1S/C11H11BrFNO2/c12-9-6(4-11(14)1-2-11)7(13)3-8-10(9)16-5-15-8/h3H,1-2,4-5,14H2
InChIKeyVJMLPPFBVSIRNZ-UHFFFAOYSA-N
MW288.12 g/mol
LogP2.35
Rot. Bonds2

About 1-[(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine

1-[(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine (PubChem CID 117464675) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is 1-[(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
PubChem CID117464675
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Name1-[(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
SMILESNC1(Cc2c(F)cc3c(c2Br)OCO3)CC1
InChIInChI=1S/C11H11BrFNO2/c12-9-6(4-11(14)1-2-11)7(13)3-8-10(9)16-5-15-8/h3H,1-2,4-5,14H2
InChIKeyVJMLPPFBVSIRNZ-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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine?
The IUPAC name of 1-[(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine (CID 117464675) is 1-[(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine?
The canonical SMILES for 1-[(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine is NC1(Cc2c(F)cc3c(c2Br)OCO3)CC1.
What is the InChIKey of 1-[(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine?
The InChIKey is VJMLPPFBVSIRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c12-9-6(4-11(14)1-2-11)7(13)3-8-10(9)16-5-15-8/h3H,1-2,4-5,14H2.
What are the key properties of 1-[(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine?
1-[(4-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-[(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine is sourced from PubChem (CID 117464675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).