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

C16H14FN3O — CID 43329976

IUPAC4-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1ccc(Cc2nc(Cc3ccc(F)cc3)no2)cc1
InChIInChI=1S/C16H14FN3O/c17-13-5-1-11(2-6-13)9-15-19-16(21-20-15)10-12-3-7-14(18)8-4-12/h1-8H,9-10,18H2
InChIKeyYZTYYXLRQMQYGA-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.97
Rot. Bonds4

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

4-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 43329976) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID43329976
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name4-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1ccc(Cc2nc(Cc3ccc(F)cc3)no2)cc1
InChIInChI=1S/C16H14FN3O/c17-13-5-1-11(2-6-13)9-15-19-16(21-20-15)10-12-3-7-14(18)8-4-12/h1-8H,9-10,18H2
InChIKeyYZTYYXLRQMQYGA-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 43329976) is 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is Nc1ccc(Cc2nc(Cc3ccc(F)cc3)no2)cc1.
What is the InChIKey of 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is YZTYYXLRQMQYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c17-13-5-1-11(2-6-13)9-15-19-16(21-20-15)10-12-3-7-14(18)8-4-12/h1-8H,9-10,18H2.
What are the key properties of 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
4-[[3-[(4-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 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 43329976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).