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

C15H9F4N3O2 — CID 155580349

IUPAC2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccc(-c2noc(-c3ccc(OC(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C15H9F4N3O2/c16-11-7-9(3-6-12(11)20)13-21-14(24-22-13)8-1-4-10(5-2-8)23-15(17,18)19/h1-7H,20H2
InChIKeyBTUGORUQAVYRBC-UHFFFAOYSA-N
MW339.25 g/mol
LogP4.02
Rot. Bonds3

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

2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 155580349) has the molecular formula C15H9F4N3O2 and a molecular weight of 339.25 g/mol. Its IUPAC name is 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline
PubChem CID155580349
Molecular FormulaC15H9F4N3O2
Molecular Weight339.25 g/mol
Exact Mass339.06
IUPAC Name2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccc(-c2noc(-c3ccc(OC(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C15H9F4N3O2/c16-11-7-9(3-6-12(11)20)13-21-14(24-22-13)8-1-4-10(5-2-8)23-15(17,18)19/h1-7H,20H2
InChIKeyBTUGORUQAVYRBC-UHFFFAOYSA-N
XLogP4.02
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline (CID 155580349) is 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline is Nc1ccc(-c2noc(-c3ccc(OC(F)(F)F)cc3)n2)cc1F.
What is the InChIKey of 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is BTUGORUQAVYRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N3O2/c16-11-7-9(3-6-12(11)20)13-21-14(24-22-13)8-1-4-10(5-2-8)23-15(17,18)19/h1-7H,20H2.
What are the key properties of 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline?
2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 339.25 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 155580349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).