2-[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol

C11H7BrF6N4O2 — CID 71515702

IUPAC2-[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1nnc(-c2nc(Br)c(C(F)(F)F)cc2N)o1)C(F)(F)F
InChIInChI=1S/C11H7BrF6N4O2/c1-9(23,11(16,17)18)8-22-21-7(24-8)5-4(19)2-3(6(12)20-5)10(13,14)15/h2,23H,19H2,1H3
InChIKeyOBYGNKZCTZZYRW-UHFFFAOYSA-N
MW421.10 g/mol
LogP3.26
Rot. Bonds2

About 2-[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol

2-[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 71515702) has the molecular formula C11H7BrF6N4O2 and a molecular weight of 421.10 g/mol. Its IUPAC name is 2-[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID71515702
Molecular FormulaC11H7BrF6N4O2
Molecular Weight421.10 g/mol
Exact Mass419.97
IUPAC Name2-[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1nnc(-c2nc(Br)c(C(F)(F)F)cc2N)o1)C(F)(F)F
InChIInChI=1S/C11H7BrF6N4O2/c1-9(23,11(16,17)18)8-22-21-7(24-8)5-4(19)2-3(6(12)20-5)10(13,14)15/h2,23H,19H2,1H3
InChIKeyOBYGNKZCTZZYRW-UHFFFAOYSA-N
XLogP3.26
TPSA98.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.10
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol (CID 71515702) is 2-[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1nnc(-c2nc(Br)c(C(F)(F)F)cc2N)o1)C(F)(F)F.
What is the InChIKey of 2-[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is OBYGNKZCTZZYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF6N4O2/c1-9(23,11(16,17)18)8-22-21-7(24-8)5-4(19)2-3(6(12)20-5)10(13,14)15/h2,23H,19H2,1H3.
What are the key properties of 2-[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol?
2-[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 421.10 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 71515702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).