1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine

C12H11F4N3O — CID 79799029

IUPAC1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCc1ccc(-c2noc(C(C)(N)C(F)(F)F)n2)cc1F
InChIInChI=1S/C12H11F4N3O/c1-6-3-4-7(5-8(6)13)9-18-10(20-19-9)11(2,17)12(14,15)16/h3-5H,17H2,1-2H3
InChIKeyTYFPJUXNCVZNFY-UHFFFAOYSA-N
MW289.23 g/mol
LogP2.92
Rot. Bonds2

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

1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (PubChem CID 79799029) has the molecular formula C12H11F4N3O and a molecular weight of 289.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
PubChem CID79799029
Molecular FormulaC12H11F4N3O
Molecular Weight289.23 g/mol
Exact Mass289.08
IUPAC Name1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCc1ccc(-c2noc(C(C)(N)C(F)(F)F)n2)cc1F
InChIInChI=1S/C12H11F4N3O/c1-6-3-4-7(5-8(6)13)9-18-10(20-19-9)11(2,17)12(14,15)16/h3-5H,17H2,1-2H3
InChIKeyTYFPJUXNCVZNFY-UHFFFAOYSA-N
XLogP2.92
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810081
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798934
1,1,1-trifluoro-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79791086
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 79798935
2-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 81491826
1,1,1-trifluoro-2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 79797977
N-ethyl-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 55123829
(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899352
2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride
CID 119948247
3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine
CID 107916312
2-fluoro-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 60836750
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 71756178

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The IUPAC name of 1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (CID 79799029) is 1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine is Cc1ccc(-c2noc(C(C)(N)C(F)(F)F)n2)cc1F.
What is the InChIKey of 1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The InChIKey is TYFPJUXNCVZNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3O/c1-6-3-4-7(5-8(6)13)9-18-10(20-19-9)11(2,17)12(14,15)16/h3-5H,17H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine has a molecular weight of 289.23 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine is sourced from PubChem (CID 79799029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).