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

C16H14FN3O — CID 65345871

IUPAC3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1cccc(Cc2nc(Cc3ccccc3F)no2)c1
InChIInChI=1S/C16H14FN3O/c17-14-7-2-1-5-12(14)10-15-19-16(21-20-15)9-11-4-3-6-13(18)8-11/h1-8H,9-10,18H2
InChIKeyZVCMYWACHAWSBX-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.97
Rot. Bonds4

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

3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 65345871) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID65345871
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1cccc(Cc2nc(Cc3ccccc3F)no2)c1
InChIInChI=1S/C16H14FN3O/c17-14-7-2-1-5-12(14)10-15-19-16(21-20-15)9-11-4-3-6-13(18)8-11/h1-8H,9-10,18H2
InChIKeyZVCMYWACHAWSBX-UHFFFAOYSA-N
XLogP2.97
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.97
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

3-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345653
3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345616
3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 16767692
3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline
CID 43525256
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345469
1-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64671461
3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81072364
N-ethyl-N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 42509166
4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 43525086
2-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115079017
3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 62387381
3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 43120187

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 65345871) is 3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is Nc1cccc(Cc2nc(Cc3ccccc3F)no2)c1.
What is the InChIKey of 3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is ZVCMYWACHAWSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c17-14-7-2-1-5-12(14)10-15-19-16(21-20-15)9-11-4-3-6-13(18)8-11/h1-8H,9-10,18H2.
What are the key properties of 3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 283.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 65345871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).