(5-bromo-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone

C12H5BrClF3N2O — CID 106971979

IUPAC(5-bromo-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1cncc(Br)c1)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C12H5BrClF3N2O/c13-7-3-6(4-18-5-7)10(20)8-1-2-9(12(15,16)17)19-11(8)14/h1-5H
InChIKeyAVKAGDLSYKGECP-UHFFFAOYSA-N
MW365.54 g/mol
LogP4.14
Rot. Bonds2

About (5-bromo-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone

(5-bromo-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 106971979) has the molecular formula C12H5BrClF3N2O and a molecular weight of 365.54 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID106971979
Molecular FormulaC12H5BrClF3N2O
Molecular Weight365.54 g/mol
Exact Mass363.92
IUPAC Name(5-bromo-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1cncc(Br)c1)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C12H5BrClF3N2O/c13-7-3-6(4-18-5-7)10(20)8-1-2-9(12(15,16)17)19-11(8)14/h1-5H
InChIKeyAVKAGDLSYKGECP-UHFFFAOYSA-N
XLogP4.14
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone
CID 106971912
(3-bromo-4-chlorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 107996916
(5-bromothiophen-3-yl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 106971886
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(3,5-difluorophenyl)methanone
CID 106971906
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(2,5-dibromophenyl)methanone
CID 106971800
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methylfuran-3-yl)methanone
CID 106971961
(2-bromo-4-methylphenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 106971760
2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl chloride
CID 53256666
(5-bromo-3-pyridinyl)-(2,5-dichlorophenyl)methanone
CID 43167259
bis(5-bromo-3-pyridinyl)methanone
CID 150630113
(5-bromothiophen-2-yl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 106971907
(5-bromo-3-pyridinyl)-(3,4-dichlorophenyl)methanone
CID 43167215

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone (CID 106971979) is (5-bromo-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1cncc(Br)c1)c1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of (5-bromo-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is AVKAGDLSYKGECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrClF3N2O/c13-7-3-6(4-18-5-7)10(20)8-1-2-9(12(15,16)17)19-11(8)14/h1-5H.
What are the key properties of (5-bromo-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone?
(5-bromo-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 365.54 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 106971979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).