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

C15H10F3N3O — CID 97057798

IUPAC2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)10-7-5-9(6-8-10)13-20-14(22-21-13)11-3-1-2-4-12(11)19/h1-8H,19H2
InChIKeyLEUUCQWAFZQPKB-UHFFFAOYSA-N
MW305.26 g/mol
LogP4.00
Rot. Bonds2

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

2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 97057798) has the molecular formula C15H10F3N3O and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID97057798
Molecular FormulaC15H10F3N3O
Molecular Weight305.26 g/mol
Exact Mass305.08
IUPAC Name2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)10-7-5-9(6-8-10)13-20-14(22-21-13)11-3-1-2-4-12(11)19/h1-8H,19H2
InChIKeyLEUUCQWAFZQPKB-UHFFFAOYSA-N
XLogP4.00
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline (CID 97057798) is 2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline is Nc1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is LEUUCQWAFZQPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O/c16-15(17,18)10-7-5-9(6-8-10)13-20-14(22-21-13)11-3-1-2-4-12(11)19/h1-8H,19H2.
What are the key properties of 2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline?
2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 305.26 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 97057798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).