2-[4-(4-fluoro-3-methoxyphenyl)-1,2,5-oxadiazol-3-yl]ethanamine

C11H12FN3O2 — CID 96594021

IUPAC2-[4-(4-fluoro-3-methoxyphenyl)-1,2,5-oxadiazol-3-yl]ethanamine
SMILESCOc1cc(-c2nonc2CCN)ccc1F
InChIInChI=1S/C11H12FN3O2/c1-16-10-6-7(2-3-8(10)12)11-9(4-5-13)14-17-15-11/h2-3,6H,4-5,13H2,1H3
InChIKeyPFIMTNYZSSFLHA-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.39
Rot. Bonds4

About 2-[4-(4-fluoro-3-methoxyphenyl)-1,2,5-oxadiazol-3-yl]ethanamine

2-[4-(4-fluoro-3-methoxyphenyl)-1,2,5-oxadiazol-3-yl]ethanamine (PubChem CID 96594021) has the molecular formula C11H12FN3O2 and a molecular weight of 237.23 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methoxyphenyl)-1,2,5-oxadiazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methoxyphenyl)-1,2,5-oxadiazol-3-yl]ethanamine
PubChem CID96594021
Molecular FormulaC11H12FN3O2
Molecular Weight237.23 g/mol
Exact Mass237.09
IUPAC Name2-[4-(4-fluoro-3-methoxyphenyl)-1,2,5-oxadiazol-3-yl]ethanamine
SMILESCOc1cc(-c2nonc2CCN)ccc1F
InChIInChI=1S/C11H12FN3O2/c1-16-10-6-7(2-3-8(10)12)11-9(4-5-13)14-17-15-11/h2-3,6H,4-5,13H2,1H3
InChIKeyPFIMTNYZSSFLHA-UHFFFAOYSA-N
XLogP1.39
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Cyano-4-(3-methoxyphenyl)-1,2,5-oxadiazole 2-oxide
CID 25269738
4-(4-Methoxyphenyl)-1,2,5-oxadiazol-3-amine
CID 584402
3,4-Bis(4-methoxyphenyl)-1,2,5-oxadiazole
CID 11335037
3-(3-Methoxyphenyl)-4-nitro-1,2,5-oxadiazole 2-oxide
CID 3129654
3-Fluoro-4-(3-methoxyphenyl)-1,2,5-thiadiazole
CID 13537724
3-Methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5-oxadiazole
CID 123636075
4-[(4-Methylpiperidin-1-yl)methyl]-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium
CID 146591531
4-(Azepan-1-ylmethyl)-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium
CID 146591559
4-(3,4-Dimethoxyphenyl)-1,2,5-oxadiazol-3-amine
CID 16454028
4-(4-Methoxyphenyl)-2-oxido-3-pentyl-1,2,5-oxadiazol-2-ium
CID 102441721
3-(4-Methoxyphenyl)-2-oxido-4-pentyl-1,2,5-oxadiazol-2-ium
CID 139231864
(1R)-1-[4-fluoro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 64062198

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methoxyphenyl)-1,2,5-oxadiazol-3-yl]ethanamine?
The IUPAC name of 2-[4-(4-fluoro-3-methoxyphenyl)-1,2,5-oxadiazol-3-yl]ethanamine (CID 96594021) is 2-[4-(4-fluoro-3-methoxyphenyl)-1,2,5-oxadiazol-3-yl]ethanamine.
What is the SMILES notation for 2-[4-(4-fluoro-3-methoxyphenyl)-1,2,5-oxadiazol-3-yl]ethanamine?
The canonical SMILES for 2-[4-(4-fluoro-3-methoxyphenyl)-1,2,5-oxadiazol-3-yl]ethanamine is COc1cc(-c2nonc2CCN)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methoxyphenyl)-1,2,5-oxadiazol-3-yl]ethanamine?
The InChIKey is PFIMTNYZSSFLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2/c1-16-10-6-7(2-3-8(10)12)11-9(4-5-13)14-17-15-11/h2-3,6H,4-5,13H2,1H3.
What are the key properties of 2-[4-(4-fluoro-3-methoxyphenyl)-1,2,5-oxadiazol-3-yl]ethanamine?
2-[4-(4-fluoro-3-methoxyphenyl)-1,2,5-oxadiazol-3-yl]ethanamine has a molecular weight of 237.23 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methoxyphenyl)-1,2,5-oxadiazol-3-yl]ethanamine is sourced from PubChem (CID 96594021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).