4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol

C12H14FNO3 — CID 117350352

IUPAC4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol
SMILESCC(N)C1(c2c(O)c(F)cc3c2OCO3)CC1
InChIInChI=1S/C12H14FNO3/c1-6(14)12(2-3-12)9-10(15)7(13)4-8-11(9)17-5-16-8/h4,6,15H,2-3,5,14H2,1H3
InChIKeyJSVUXXPXMGZINZ-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.64
Rot. Bonds2

About 4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol

4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol (PubChem CID 117350352) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol
PubChem CID117350352
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol
SMILESCC(N)C1(c2c(O)c(F)cc3c2OCO3)CC1
InChIInChI=1S/C12H14FNO3/c1-6(14)12(2-3-12)9-10(15)7(13)4-8-11(9)17-5-16-8/h4,6,15H,2-3,5,14H2,1H3
InChIKeyJSVUXXPXMGZINZ-UHFFFAOYSA-N
XLogP1.64
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
CID 117486152
1-[1-(5-fluoro-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine
CID 117319414
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-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine
CID 117381299
1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]ethanamine
CID 117346753
1-[1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopropyl]ethanamine
CID 117346754
5-[1-(1-aminoethyl)cyclopropyl]-3-fluorobenzene-1,2-diol
CID 117301518
2-[1-(1-aminoethyl)cyclopropyl]-6-chloro-3-fluorophenol
CID 117331543
1-(6-fluoro-5-methoxy-1,3-benzodioxol-4-yl)cyclopropan-1-amine
CID 84789967
6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117376486
4-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-6-methoxyphenol
CID 117323546

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol?
The IUPAC name of 4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol (CID 117350352) is 4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol.
What is the SMILES notation for 4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol?
The canonical SMILES for 4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol is CC(N)C1(c2c(O)c(F)cc3c2OCO3)CC1.
What is the InChIKey of 4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol?
The InChIKey is JSVUXXPXMGZINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-6(14)12(2-3-12)9-10(15)7(13)4-8-11(9)17-5-16-8/h4,6,15H,2-3,5,14H2,1H3.
What are the key properties of 4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol?
4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol has a molecular weight of 239.25 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol is sourced from PubChem (CID 117350352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).