3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline

C15H12FN3O — CID 43152232

IUPAC3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(-c2nc(Cc3ccc(F)cc3)no2)c1
InChIInChI=1S/C15H12FN3O/c16-12-6-4-10(5-7-12)8-14-18-15(20-19-14)11-2-1-3-13(17)9-11/h1-7,9H,8,17H2
InChIKeyMEFYBOJOQUVOPF-UHFFFAOYSA-N
MW269.28 g/mol
LogP3.05
Rot. Bonds3

About 3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline

3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 43152232) has the molecular formula C15H12FN3O and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID43152232
Molecular FormulaC15H12FN3O
Molecular Weight269.28 g/mol
Exact Mass269.10
IUPAC Name3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(-c2nc(Cc3ccc(F)cc3)no2)c1
InChIInChI=1S/C15H12FN3O/c16-12-6-4-10(5-7-12)8-14-18-15(20-19-14)11-2-1-3-13(17)9-11/h1-7,9H,8,17H2
InChIKeyMEFYBOJOQUVOPF-UHFFFAOYSA-N
XLogP3.05
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43329989
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62829126
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 66067659
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline
CID 43329987
4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline
CID 63188232
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 63187882
4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 60894442
3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62795815
4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 106523839
5-(3-aminophenyl)-1,2,4-oxadiazol-3-amine
CID 65417275
3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
CID 136525561
3-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 4691489

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (CID 43152232) is 3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is Nc1cccc(-c2nc(Cc3ccc(F)cc3)no2)c1.
What is the InChIKey of 3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is MEFYBOJOQUVOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O/c16-12-6-4-10(5-7-12)8-14-18-15(20-19-14)11-2-1-3-13(17)9-11/h1-7,9H,8,17H2.
What are the key properties of 3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 269.28 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 43152232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).