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

C15H12FN3O — CID 43525086

IUPAC4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccc(-c2noc(Cc3ccccc3F)n2)cc1
InChIInChI=1S/C15H12FN3O/c16-13-4-2-1-3-11(13)9-14-18-15(19-20-14)10-5-7-12(17)8-6-10/h1-8H,9,17H2
InChIKeySNASRFZEDYSBAJ-UHFFFAOYSA-N
MW269.28 g/mol
LogP3.05
Rot. Bonds3

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

4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 43525086) has the molecular formula C15H12FN3O and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
PubChem CID43525086
Molecular FormulaC15H12FN3O
Molecular Weight269.28 g/mol
Exact Mass269.10
IUPAC Name4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccc(-c2noc(Cc3ccccc3F)n2)cc1
InChIInChI=1S/C15H12FN3O/c16-13-4-2-1-3-11(13)9-14-18-15(19-20-14)10-5-7-12(17)8-6-10/h1-8H,9,17H2
InChIKeySNASRFZEDYSBAJ-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-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62535165
4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 63092250
4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525067
[2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81312269
3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345871
2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 81494264
2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 66423409
2-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115079017
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345469
5-benzyl-3-phenyl-1,2,4-oxadiazole
CID 752274
4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 97057819
4-(2-fluorophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 110632193

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline (CID 43525086) is 4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline is Nc1ccc(-c2noc(Cc3ccccc3F)n2)cc1.
What is the InChIKey of 4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is SNASRFZEDYSBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O/c16-13-4-2-1-3-11(13)9-14-18-15(19-20-14)10-5-7-12(17)8-6-10/h1-8H,9,17H2.
What are the key properties of 4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline?
4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-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 4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 43525086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).