2-(5-fluoro-2-methylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid

C16H11F4N3O3 — CID 68720175

IUPAC2-(5-fluoro-2-methylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1ccc(F)cc1-c1nnc(-c2cccnc2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H10FN3O.C2HF3O2/c1-9-4-5-11(15)7-12(9)14-18-17-13(19-14)10-3-2-6-16-8-10;3-2(4,5)1(6)7/h2-8H,1H3;(H,6,7)
InChIKeyHMCUAXKDPFZCQX-UHFFFAOYSA-N
MW369.27 g/mol
LogP3.88
Rot. Bonds2

About 2-(5-fluoro-2-methylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid

2-(5-fluoro-2-methylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 68720175) has the molecular formula C16H11F4N3O3 and a molecular weight of 369.27 g/mol. Its IUPAC name is 2-(5-fluoro-2-methylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-methylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID68720175
Molecular FormulaC16H11F4N3O3
Molecular Weight369.27 g/mol
Exact Mass369.07
IUPAC Name2-(5-fluoro-2-methylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1ccc(F)cc1-c1nnc(-c2cccnc2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H10FN3O.C2HF3O2/c1-9-4-5-11(15)7-12(9)14-18-17-13(19-14)10-3-2-6-16-8-10;3-2(4,5)1(6)7/h2-8H,1H3;(H,6,7)
InChIKeyHMCUAXKDPFZCQX-UHFFFAOYSA-N
XLogP3.88
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-fluoro-2-methylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 68720175) is 2-(5-fluoro-2-methylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-fluoro-2-methylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-fluoro-2-methylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid is Cc1ccc(F)cc1-c1nnc(-c2cccnc2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-fluoro-2-methylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is HMCUAXKDPFZCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O.C2HF3O2/c1-9-4-5-11(15)7-12(9)14-18-17-13(19-14)10-3-2-6-16-8-10;3-2(4,5)1(6)7/h2-8H,1H3;(H,6,7).
What are the key properties of 2-(5-fluoro-2-methylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid?
2-(5-fluoro-2-methylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 369.27 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68720175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).