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

C13H14FN3O2 — CID 116703317

IUPAC2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
SMILESCOC(c1noc(-c2c(N)cccc2F)n1)C1CC1
InChIInChI=1S/C13H14FN3O2/c1-18-11(7-5-6-7)12-16-13(19-17-12)10-8(14)3-2-4-9(10)15/h2-4,7,11H,5-6,15H2,1H3
InChIKeyWCGAEUYNKVFKEI-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.56
Rot. Bonds4

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

2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline (PubChem CID 116703317) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
PubChem CID116703317
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
SMILESCOC(c1noc(-c2c(N)cccc2F)n1)C1CC1
InChIInChI=1S/C13H14FN3O2/c1-18-11(7-5-6-7)12-16-13(19-17-12)10-8(14)3-2-4-9(10)15/h2-4,7,11H,5-6,15H2,1H3
InChIKeyWCGAEUYNKVFKEI-UHFFFAOYSA-N
XLogP2.56
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.56
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-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813550
4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703574
3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-4,5-dimethylthiophen-2-amine
CID 116703458
4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methyl-1,2-thiazol-5-amine
CID 116703323
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 116701873
3-fluoro-2-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103372862
4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209288
2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703677
4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703407
3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527338
3-fluoro-2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136967854
3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-amine
CID 116743450

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The IUPAC name of 2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline (CID 116703317) is 2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline.
What is the SMILES notation for 2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The canonical SMILES for 2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline is COC(c1noc(-c2c(N)cccc2F)n1)C1CC1.
What is the InChIKey of 2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The InChIKey is WCGAEUYNKVFKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-18-11(7-5-6-7)12-16-13(19-17-12)10-8(14)3-2-4-9(10)15/h2-4,7,11H,5-6,15H2,1H3.
What are the key properties of 2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline has a molecular weight of 263.27 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline is sourced from PubChem (CID 116703317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).