2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline

C15H11ClFN3O — CID 43329960

IUPAC2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
SMILESNc1ccc(F)cc1-c1nc(Cc2cccc(Cl)c2)no1
InChIInChI=1S/C15H11ClFN3O/c16-10-3-1-2-9(6-10)7-14-19-15(21-20-14)12-8-11(17)4-5-13(12)18/h1-6,8H,7,18H2
InChIKeyBQSULEBALWMQSV-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.70
Rot. Bonds3

About 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline

2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline (PubChem CID 43329960) has the molecular formula C15H11ClFN3O and a molecular weight of 303.72 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
PubChem CID43329960
Molecular FormulaC15H11ClFN3O
Molecular Weight303.72 g/mol
Exact Mass303.06
IUPAC Name2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
SMILESNc1ccc(F)cc1-c1nc(Cc2cccc(Cl)c2)no1
InChIInChI=1S/C15H11ClFN3O/c16-10-3-1-2-9(6-10)7-14-19-15(21-20-14)12-8-11(17)4-5-13(12)18/h1-6,8H,7,18H2
InChIKeyBQSULEBALWMQSV-UHFFFAOYSA-N
XLogP3.70
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.70
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-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluorophenol
CID 137011336
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 43152214
3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61399115
3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-ethylthiophen-2-amine
CID 63614342
2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 60837583
3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5-dimethylthiophen-2-amine
CID 43329946
[3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 60893719
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 63890195
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline
CID 62073830
4-fluoro-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62797369
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
CID 81498941
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 115411738

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The IUPAC name of 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline (CID 43329960) is 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline.
What is the SMILES notation for 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The canonical SMILES for 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline is Nc1ccc(F)cc1-c1nc(Cc2cccc(Cl)c2)no1.
What is the InChIKey of 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The InChIKey is BQSULEBALWMQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O/c16-10-3-1-2-9(6-10)7-14-19-15(21-20-14)12-8-11(17)4-5-13(12)18/h1-6,8H,7,18H2.
What are the key properties of 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline has a molecular weight of 303.72 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline is sourced from PubChem (CID 43329960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).