4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol

C11H9F4N3O2 — CID 136810081

IUPAC4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
SMILESCC(N)(c1nc(-c2ccc(O)c(F)c2)no1)C(F)(F)F
InChIInChI=1S/C11H9F4N3O2/c1-10(16,11(13,14)15)9-17-8(18-20-9)5-2-3-7(19)6(12)4-5/h2-4,19H,16H2,1H3
InChIKeyVTCCJOMTXPJRMI-UHFFFAOYSA-N
MW291.20 g/mol
LogP2.32
Rot. Bonds2

About 4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol

4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol (PubChem CID 136810081) has the molecular formula C11H9F4N3O2 and a molecular weight of 291.20 g/mol. Its IUPAC name is 4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol.

Molecular Properties

Compound Name4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
PubChem CID136810081
Molecular FormulaC11H9F4N3O2
Molecular Weight291.20 g/mol
Exact Mass291.06
IUPAC Name4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
SMILESCC(N)(c1nc(-c2ccc(O)c(F)c2)no1)C(F)(F)F
InChIInChI=1S/C11H9F4N3O2/c1-10(16,11(13,14)15)9-17-8(18-20-9)5-2-3-7(19)6(12)4-5/h2-4,19H,16H2,1H3
InChIKeyVTCCJOMTXPJRMI-UHFFFAOYSA-N
XLogP2.32
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol with MolForge

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Related Compounds

1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79799029
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
4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
CID 136967993
4-[5-(4-amino-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810165
2-amino-6-[3-(3-fluoro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136810050
1-cyclopropyl-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 64669679
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798934
4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136999024
2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61267112

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol?
The IUPAC name of 4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol (CID 136810081) is 4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol.
What is the SMILES notation for 4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol?
The canonical SMILES for 4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol is CC(N)(c1nc(-c2ccc(O)c(F)c2)no1)C(F)(F)F.
What is the InChIKey of 4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol?
The InChIKey is VTCCJOMTXPJRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N3O2/c1-10(16,11(13,14)15)9-17-8(18-20-9)5-2-3-7(19)6(12)4-5/h2-4,19H,16H2,1H3.
What are the key properties of 4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol?
4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol has a molecular weight of 291.20 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol is sourced from PubChem (CID 136810081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).