3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-1,2-oxazol-5-amine

C11H9FN2O3 — CID 117344216

IUPAC3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-1,2-oxazol-5-amine
SMILESNc1cc(-c2cc(CF)cc3c2OCO3)no1
InChIInChI=1S/C11H9FN2O3/c12-4-6-1-7(8-3-10(13)17-14-8)11-9(2-6)15-5-16-11/h1-3H,4-5,13H2
InChIKeyLMAIONIZZYQFDV-UHFFFAOYSA-N
MW236.20 g/mol
LogP2.12
Rot. Bonds2

About 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-1,2-oxazol-5-amine

3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-1,2-oxazol-5-amine (PubChem CID 117344216) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-1,2-oxazol-5-amine
PubChem CID117344216
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Name3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-1,2-oxazol-5-amine
SMILESNc1cc(-c2cc(CF)cc3c2OCO3)no1
InChIInChI=1S/C11H9FN2O3/c12-4-6-1-7(8-3-10(13)17-14-8)11-9(2-6)15-5-16-11/h1-3H,4-5,13H2
InChIKeyLMAIONIZZYQFDV-UHFFFAOYSA-N
XLogP2.12
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-bromo-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine
CID 117454787
2-(5-amino-1,2-oxazol-3-yl)-4-(fluoromethyl)phenol
CID 136998708
5-(5-amino-1,2-oxazol-3-yl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117339872
3-[2-chloro-4-(fluoromethyl)phenyl]-1,2-oxazol-5-amine
CID 117325883
N-[[6-(fluoromethyl)-1,3-benzodioxol-4-yl]methyl]hydroxylamine
CID 117288214
3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-amine
CID 117378355
3-[5-(fluoromethyl)-2,4-dimethoxyphenyl]-1,2-oxazol-5-amine
CID 117383350
6-(fluoromethyl)-1,3-benzodioxole-4-sulfonyl chloride
CID 84707691
1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone
CID 84666658
3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid
CID 117388493
3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
CID 117322864
1-[2-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethyl]piperazine
CID 117419870

Frequently Asked Questions

What is the IUPAC name of 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-1,2-oxazol-5-amine?
The IUPAC name of 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-1,2-oxazol-5-amine (CID 117344216) is 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-1,2-oxazol-5-amine.
What is the SMILES notation for 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-1,2-oxazol-5-amine?
The canonical SMILES for 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-1,2-oxazol-5-amine is Nc1cc(-c2cc(CF)cc3c2OCO3)no1.
What is the InChIKey of 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-1,2-oxazol-5-amine?
The InChIKey is LMAIONIZZYQFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c12-4-6-1-7(8-3-10(13)17-14-8)11-9(2-6)15-5-16-11/h1-3H,4-5,13H2.
What are the key properties of 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-1,2-oxazol-5-amine?
3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-1,2-oxazol-5-amine has a molecular weight of 236.20 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-1,2-oxazol-5-amine is sourced from PubChem (CID 117344216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).