(R)-[5-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethanamine

C15H10BrF3N4O — CID 89443831

IUPAC(R)-[5-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethanamine
SMILESN[C@H](c1ccccc1)c1nnc(-c2ccc(C(F)(F)F)c(Br)n2)o1
InChIInChI=1S/C15H10BrF3N4O/c16-12-9(15(17,18)19)6-7-10(21-12)13-22-23-14(24-13)11(20)8-4-2-1-3-5-8/h1-7,11H,20H2/t11-/m1/s1
InChIKeyDXCTZJFRBBFOCD-LLVKDONJSA-N
MW399.17 g/mol
LogP3.96
Rot. Bonds3

About (R)-[5-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethanamine

(R)-[5-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethanamine (PubChem CID 89443831) has the molecular formula C15H10BrF3N4O and a molecular weight of 399.17 g/mol. Its IUPAC name is (R)-[5-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethanamine.

Molecular Properties

Compound Name(R)-[5-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethanamine
PubChem CID89443831
Molecular FormulaC15H10BrF3N4O
Molecular Weight399.17 g/mol
Exact Mass398.00
IUPAC Name(R)-[5-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethanamine
SMILESN[C@H](c1ccccc1)c1nnc(-c2ccc(C(F)(F)F)c(Br)n2)o1
InChIInChI=1S/C15H10BrF3N4O/c16-12-9(15(17,18)19)6-7-10(21-12)13-22-23-14(24-13)11(20)8-4-2-1-3-5-8/h1-7,11H,20H2/t11-/m1/s1
InChIKeyDXCTZJFRBBFOCD-LLVKDONJSA-N
XLogP3.96
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.17
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (R)-[5-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethanamine?
The IUPAC name of (R)-[5-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethanamine (CID 89443831) is (R)-[5-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethanamine.
What is the SMILES notation for (R)-[5-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethanamine?
The canonical SMILES for (R)-[5-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethanamine is N[C@H](c1ccccc1)c1nnc(-c2ccc(C(F)(F)F)c(Br)n2)o1.
What is the InChIKey of (R)-[5-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethanamine?
The InChIKey is DXCTZJFRBBFOCD-LLVKDONJSA-N. The full InChI is InChI=1S/C15H10BrF3N4O/c16-12-9(15(17,18)19)6-7-10(21-12)13-22-23-14(24-13)11(20)8-4-2-1-3-5-8/h1-7,11H,20H2/t11-/m1/s1.
What are the key properties of (R)-[5-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethanamine?
(R)-[5-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethanamine has a molecular weight of 399.17 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[5-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-phenylmethanamine is sourced from PubChem (CID 89443831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).