4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline

C15H12FN3O — CID 63188232

IUPAC4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline
SMILESNc1ccc(-c2nc(Cc3ccccc3)no2)cc1F
InChIInChI=1S/C15H12FN3O/c16-12-9-11(6-7-13(12)17)15-18-14(19-20-15)8-10-4-2-1-3-5-10/h1-7,9H,8,17H2
InChIKeyRBYIDXDTCWPTSS-UHFFFAOYSA-N
MW269.28 g/mol
LogP3.05
Rot. Bonds3

About 4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline

4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline (PubChem CID 63188232) has the molecular formula C15H12FN3O and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline
PubChem CID63188232
Molecular FormulaC15H12FN3O
Molecular Weight269.28 g/mol
Exact Mass269.10
IUPAC Name4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline
SMILESNc1ccc(-c2nc(Cc3ccccc3)no2)cc1F
InChIInChI=1S/C15H12FN3O/c16-12-9-11(6-7-13(12)17)15-18-14(19-20-15)8-10-4-2-1-3-5-10/h1-7,9H,8,17H2
InChIKeyRBYIDXDTCWPTSS-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

4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 63187882
2-fluoro-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63188189
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline
CID 62073830
2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43329989
3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152232
2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 102926835
2-fluoro-5-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 60837259
3-benzyl-5-(4-propylphenyl)-1,2,4-oxadiazole
CID 3359504
3-[(4-chlorophenyl)methyl]-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 2259107
2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 60837583
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 115411738
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152172

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline?
The IUPAC name of 4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline (CID 63188232) is 4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline.
What is the SMILES notation for 4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline?
The canonical SMILES for 4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline is Nc1ccc(-c2nc(Cc3ccccc3)no2)cc1F.
What is the InChIKey of 4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline?
The InChIKey is RBYIDXDTCWPTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O/c16-12-9-11(6-7-13(12)17)15-18-14(19-20-15)8-10-4-2-1-3-5-10/h1-7,9H,8,17H2.
What are the key properties of 4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline?
4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline 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 4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline is sourced from PubChem (CID 63188232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).