3-(3-fluorophenyl)-5-[(2S)-3,3,3-trifluoro-2-phenylpropyl]-1,2,4-oxadiazole

C17H12F4N2O — CID 99037879

IUPAC3-(3-fluorophenyl)-5-[(2S)-3,3,3-trifluoro-2-phenylpropyl]-1,2,4-oxadiazole
SMILESFc1cccc(-c2noc(C[C@@H](c3ccccc3)C(F)(F)F)n2)c1
InChIInChI=1S/C17H12F4N2O/c18-13-8-4-7-12(9-13)16-22-15(24-23-16)10-14(17(19,20)21)11-5-2-1-3-6-11/h1-9,14H,10H2/t14-/m0/s1
InChIKeyDPNJAHWVFGLGFH-AWEZNQCLSA-N
MW336.29 g/mol
LogP4.76
Rot. Bonds4

About 3-(3-fluorophenyl)-5-[(2S)-3,3,3-trifluoro-2-phenylpropyl]-1,2,4-oxadiazole

3-(3-fluorophenyl)-5-[(2S)-3,3,3-trifluoro-2-phenylpropyl]-1,2,4-oxadiazole (PubChem CID 99037879) has the molecular formula C17H12F4N2O and a molecular weight of 336.29 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[(2S)-3,3,3-trifluoro-2-phenylpropyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-[(2S)-3,3,3-trifluoro-2-phenylpropyl]-1,2,4-oxadiazole
PubChem CID99037879
Molecular FormulaC17H12F4N2O
Molecular Weight336.29 g/mol
Exact Mass336.09
IUPAC Name3-(3-fluorophenyl)-5-[(2S)-3,3,3-trifluoro-2-phenylpropyl]-1,2,4-oxadiazole
SMILESFc1cccc(-c2noc(C[C@@H](c3ccccc3)C(F)(F)F)n2)c1
InChIInChI=1S/C17H12F4N2O/c18-13-8-4-7-12(9-13)16-22-15(24-23-16)10-14(17(19,20)21)11-5-2-1-3-6-11/h1-9,14H,10H2/t14-/m0/s1
InChIKeyDPNJAHWVFGLGFH-AWEZNQCLSA-N
XLogP4.76
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-[(2S)-3,3,3-trifluoro-2-phenylpropyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluorophenyl)-5-[(2S)-3,3,3-trifluoro-2-phenylpropyl]-1,2,4-oxadiazole (CID 99037879) is 3-(3-fluorophenyl)-5-[(2S)-3,3,3-trifluoro-2-phenylpropyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluorophenyl)-5-[(2S)-3,3,3-trifluoro-2-phenylpropyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluorophenyl)-5-[(2S)-3,3,3-trifluoro-2-phenylpropyl]-1,2,4-oxadiazole is Fc1cccc(-c2noc(C[C@@H](c3ccccc3)C(F)(F)F)n2)c1.
What is the InChIKey of 3-(3-fluorophenyl)-5-[(2S)-3,3,3-trifluoro-2-phenylpropyl]-1,2,4-oxadiazole?
The InChIKey is DPNJAHWVFGLGFH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H12F4N2O/c18-13-8-4-7-12(9-13)16-22-15(24-23-16)10-14(17(19,20)21)11-5-2-1-3-6-11/h1-9,14H,10H2/t14-/m0/s1.
What are the key properties of 3-(3-fluorophenyl)-5-[(2S)-3,3,3-trifluoro-2-phenylpropyl]-1,2,4-oxadiazole?
3-(3-fluorophenyl)-5-[(2S)-3,3,3-trifluoro-2-phenylpropyl]-1,2,4-oxadiazole has a molecular weight of 336.29 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-[(2S)-3,3,3-trifluoro-2-phenylpropyl]-1,2,4-oxadiazole is sourced from PubChem (CID 99037879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).