5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline

C11H13FN4O — CID 79078355

IUPAC5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
SMILESCN(C)Cc1noc(-c2ccc(F)c(N)c2)n1
InChIInChI=1S/C11H13FN4O/c1-16(2)6-10-14-11(17-15-10)7-3-4-8(12)9(13)5-7/h3-5H,6,13H2,1-2H3
InChIKeyPCDXIXHUQOIWKE-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.52
Rot. Bonds3

About 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline

5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline (PubChem CID 79078355) has the molecular formula C11H13FN4O and a molecular weight of 236.25 g/mol. Its IUPAC name is 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline.

Molecular Properties

Compound Name5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
PubChem CID79078355
Molecular FormulaC11H13FN4O
Molecular Weight236.25 g/mol
Exact Mass236.11
IUPAC Name5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
SMILESCN(C)Cc1noc(-c2ccc(F)c(N)c2)n1
InChIInChI=1S/C11H13FN4O/c1-16(2)6-10-14-11(17-15-10)7-3-4-8(12)9(13)5-7/h3-5H,6,13H2,1-2H3
InChIKeyPCDXIXHUQOIWKE-UHFFFAOYSA-N
XLogP1.52
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.52
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

2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 79078243
2-fluoro-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79953704
2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 61392899
4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 79078348
5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 79077569
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 60836564
2-fluoro-5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 60837259
2-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61336064
[5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 63211461
2-fluoro-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 60836750
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 82788331
2-fluoro-5-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79719610

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
The IUPAC name of 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline (CID 79078355) is 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline.
What is the SMILES notation for 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
The canonical SMILES for 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline is CN(C)Cc1noc(-c2ccc(F)c(N)c2)n1.
What is the InChIKey of 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
The InChIKey is PCDXIXHUQOIWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O/c1-16(2)6-10-14-11(17-15-10)7-3-4-8(12)9(13)5-7/h3-5H,6,13H2,1-2H3.
What are the key properties of 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline has a molecular weight of 236.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline is sourced from PubChem (CID 79078355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).