1-[1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine

C12H13BrFNO2 — CID 117486152

IUPAC1-[1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
SMILESCC(N)C1(c2c(F)cc3c(c2Br)OCO3)CC1
InChIInChI=1S/C12H13BrFNO2/c1-6(15)12(2-3-12)9-7(14)4-8-11(10(9)13)17-5-16-8/h4,6H,2-3,5,15H2,1H3
InChIKeyWGQGXVIHYPBBIM-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.70
Rot. Bonds2

About 1-[1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine

1-[1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine (PubChem CID 117486152) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 1-[1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine.

Molecular Properties

Compound Name1-[1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
PubChem CID117486152
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name1-[1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
SMILESCC(N)C1(c2c(F)cc3c(c2Br)OCO3)CC1
InChIInChI=1S/C12H13BrFNO2/c1-6(15)12(2-3-12)9-7(14)4-8-11(10(9)13)17-5-16-8/h4,6H,2-3,5,15H2,1H3
InChIKeyWGQGXVIHYPBBIM-UHFFFAOYSA-N
XLogP2.70
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol
CID 117350352
1-[1-(7-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
CID 117319411
1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine
CID 117480231
1-[1-(5-fluoro-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine
CID 117319414
1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine
CID 117381299
1-[1-(2-bromo-6-fluoro-3-methylphenyl)cyclopropyl]ethanamine
CID 117432880
1-[1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopropyl]ethanamine
CID 117346754
1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]ethanamine
CID 117346753
1-[1-(2-bromo-3-fluorophenyl)cyclopropyl]ethanamine
CID 117398469
1-[1-(2-bromo-3,5-difluorophenyl)cyclopropyl]ethanamine
CID 117441728
3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117461007
6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol
CID 117437377

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine?
The IUPAC name of 1-[1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine (CID 117486152) is 1-[1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine.
What is the SMILES notation for 1-[1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine?
The canonical SMILES for 1-[1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine is CC(N)C1(c2c(F)cc3c(c2Br)OCO3)CC1.
What is the InChIKey of 1-[1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine?
The InChIKey is WGQGXVIHYPBBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c1-6(15)12(2-3-12)9-7(14)4-8-11(10(9)13)17-5-16-8/h4,6H,2-3,5,15H2,1H3.
What are the key properties of 1-[1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine?
1-[1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine has a molecular weight of 302.14 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine is sourced from PubChem (CID 117486152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).