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

C15H11ClFN3O — CID 63092250

IUPAC4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1ccc(Cc2nc(-c3ccc(F)c(Cl)c3)no2)cc1
InChIInChI=1S/C15H11ClFN3O/c16-12-8-10(3-6-13(12)17)15-19-14(21-20-15)7-9-1-4-11(18)5-2-9/h1-6,8H,7,18H2
InChIKeyHLQAMDUNPONIJR-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.70
Rot. Bonds3

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

4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 63092250) has the molecular formula C15H11ClFN3O and a molecular weight of 303.72 g/mol. Its IUPAC name is 4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID63092250
Molecular FormulaC15H11ClFN3O
Molecular Weight303.72 g/mol
Exact Mass303.06
IUPAC Name4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1ccc(Cc2nc(-c3ccc(F)c(Cl)c3)no2)cc1
InChIInChI=1S/C15H11ClFN3O/c16-12-8-10(3-6-13(12)17)15-19-14(21-20-15)7-9-1-4-11(18)5-2-9/h1-6,8H,7,18H2
InChIKeyHLQAMDUNPONIJR-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63845084
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345469
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 63350389
6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 63093946
3-(3-chloro-4-fluorophenyl)-5-(3-chloropropyl)-1,2,4-oxadiazole
CID 63092416
5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811657
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524709
3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 926666
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 55241131
5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
CID 65286120
4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 43525086
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63092079

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 63092250) is 4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is Nc1ccc(Cc2nc(-c3ccc(F)c(Cl)c3)no2)cc1.
What is the InChIKey of 4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is HLQAMDUNPONIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O/c16-12-8-10(3-6-13(12)17)15-19-14(21-20-15)7-9-1-4-11(18)5-2-9/h1-6,8H,7,18H2.
What are the key properties of 4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline 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 4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 63092250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).