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

C12H12F3N3O — CID 104503214

IUPAC4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
SMILESCC(Cc1nc(C(F)(F)F)no1)c1ccc(N)cc1
InChIInChI=1S/C12H12F3N3O/c1-7(8-2-4-9(16)5-3-8)6-10-17-11(18-19-10)12(13,14)15/h2-5,7H,6,16H2,1H3
InChIKeyYHYGFNIGFZSFOQ-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.02
Rot. Bonds3

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

4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline (PubChem CID 104503214) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline.

Molecular Properties

Compound Name4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
PubChem CID104503214
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
SMILESCC(Cc1nc(C(F)(F)F)no1)c1ccc(N)cc1
InChIInChI=1S/C12H12F3N3O/c1-7(8-2-4-9(16)5-3-8)6-10-17-11(18-19-10)12(13,14)15/h2-5,7H,6,16H2,1H3
InChIKeyYHYGFNIGFZSFOQ-UHFFFAOYSA-N
XLogP3.02
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.02
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

4-[1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 116704439
4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104503164
4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 82008132
4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104503178
4-methyl-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82008569
4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104788807
4-[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propan-2-yl]aniline
CID 104503160
N-ethyl-3-methyl-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 82007807
1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 82007979
N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120869383
4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 82008043
4-[1-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)propan-2-yl]aniline
CID 104503233

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The IUPAC name of 4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline (CID 104503214) is 4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline.
What is the SMILES notation for 4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The canonical SMILES for 4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline is CC(Cc1nc(C(F)(F)F)no1)c1ccc(N)cc1.
What is the InChIKey of 4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The InChIKey is YHYGFNIGFZSFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-7(8-2-4-9(16)5-3-8)6-10-17-11(18-19-10)12(13,14)15/h2-5,7H,6,16H2,1H3.
What are the key properties of 4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline has a molecular weight of 271.24 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline is sourced from PubChem (CID 104503214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).