3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline

C15H11F2N3O — CID 107795545

IUPAC3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cc(F)ccc1-c1noc(-c2ccc(N)cc2F)n1
InChIInChI=1S/C15H11F2N3O/c1-8-6-9(16)2-4-11(8)14-19-15(21-20-14)12-5-3-10(18)7-13(12)17/h2-7H,18H2,1H3
InChIKeyIZVVMLLAANIZFY-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.57
Rot. Bonds2

About 3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline

3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 107795545) has the molecular formula C15H11F2N3O and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID107795545
Molecular FormulaC15H11F2N3O
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cc(F)ccc1-c1noc(-c2ccc(N)cc2F)n1
InChIInChI=1S/C15H11F2N3O/c1-8-6-9(16)2-4-11(8)14-19-15(21-20-14)12-5-3-10(18)7-13(12)17/h2-7H,18H2,1H3
InChIKeyIZVVMLLAANIZFY-UHFFFAOYSA-N
XLogP3.57
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.57
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-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 81261221
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795645
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795657
4-fluoro-3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62388062
4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795573
4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 81273589
3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525304
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813512
3-fluoro-4-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136827642
2-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 81260859
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886075
5-chloro-2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62388389

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 107795545) is 3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1cc(F)ccc1-c1noc(-c2ccc(N)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is IZVVMLLAANIZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O/c1-8-6-9(16)2-4-11(8)14-19-15(21-20-14)12-5-3-10(18)7-13(12)17/h2-7H,18H2,1H3.
What are the key properties of 3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 287.27 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 107795545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).