3-fluoro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline

C13H10FN3OS — CID 62500647

IUPAC3-fluoro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(F)c1-c1nc(Cc2cccs2)no1
InChIInChI=1S/C13H10FN3OS/c14-9-4-1-5-10(15)12(9)13-16-11(17-18-13)7-8-3-2-6-19-8/h1-6H,7,15H2
InChIKeyJKKFRHCSIYGUIO-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.11
Rot. Bonds3

About 3-fluoro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline

3-fluoro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 62500647) has the molecular formula C13H10FN3OS and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-fluoro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-fluoro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID62500647
Molecular FormulaC13H10FN3OS
Molecular Weight275.31 g/mol
Exact Mass275.05
IUPAC Name3-fluoro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(F)c1-c1nc(Cc2cccs2)no1
InChIInChI=1S/C13H10FN3OS/c14-9-4-1-5-10(15)12(9)13-16-11(17-18-13)7-8-3-2-6-19-8/h1-6H,7,15H2
InChIKeyJKKFRHCSIYGUIO-UHFFFAOYSA-N
XLogP3.11
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107050703
5-phenyl-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 162656743
2-[4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 62500649
5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411805
1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine;hydrochloride
CID 119947992
(1R)-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 94458021
[1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]methanamine
CID 115450888
1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 62503204
2-methyl-3-(thiophen-2-ylmethyl)aniline
CID 39240617
[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324775
3-fluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43443181
3-fluoro-2-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116807548

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-fluoro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 62500647) is 3-fluoro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-fluoro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-fluoro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cccc(F)c1-c1nc(Cc2cccs2)no1.
What is the InChIKey of 3-fluoro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is JKKFRHCSIYGUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3OS/c14-9-4-1-5-10(15)12(9)13-16-11(17-18-13)7-8-3-2-6-19-8/h1-6H,7,15H2.
What are the key properties of 3-fluoro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
3-fluoro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 275.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 62500647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).