1-[5-amino-6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-bromoethanone

C8H5BrClF3N2O — CID 15067141

IUPAC1-[5-amino-6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-bromoethanone
SMILESNc1c(C(F)(F)F)cc(C(=O)CBr)nc1Cl
InChIInChI=1S/C8H5BrClF3N2O/c9-2-5(16)4-1-3(8(11,12)13)6(14)7(10)15-4/h1H,2,14H2
InChIKeyRXYQTOZYNNYNIL-UHFFFAOYSA-N
MW317.49 g/mol
LogP2.91
Rot. Bonds2

About 1-[5-amino-6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-bromoethanone

1-[5-amino-6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-bromoethanone (PubChem CID 15067141) has the molecular formula C8H5BrClF3N2O and a molecular weight of 317.49 g/mol. Its IUPAC name is 1-[5-amino-6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-bromoethanone.

Molecular Properties

Compound Name1-[5-amino-6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-bromoethanone
PubChem CID15067141
Molecular FormulaC8H5BrClF3N2O
Molecular Weight317.49 g/mol
Exact Mass315.92
IUPAC Name1-[5-amino-6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-bromoethanone
SMILESNc1c(C(F)(F)F)cc(C(=O)CBr)nc1Cl
InChIInChI=1S/C8H5BrClF3N2O/c9-2-5(16)4-1-3(8(11,12)13)6(14)7(10)15-4/h1H,2,14H2
InChIKeyRXYQTOZYNNYNIL-UHFFFAOYSA-N
XLogP2.91
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-bromoethanone?
The IUPAC name of 1-[5-amino-6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-bromoethanone (CID 15067141) is 1-[5-amino-6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-bromoethanone.
What is the SMILES notation for 1-[5-amino-6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-bromoethanone?
The canonical SMILES for 1-[5-amino-6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-bromoethanone is Nc1c(C(F)(F)F)cc(C(=O)CBr)nc1Cl.
What is the InChIKey of 1-[5-amino-6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-bromoethanone?
The InChIKey is RXYQTOZYNNYNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClF3N2O/c9-2-5(16)4-1-3(8(11,12)13)6(14)7(10)15-4/h1H,2,14H2.
What are the key properties of 1-[5-amino-6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-bromoethanone?
1-[5-amino-6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-bromoethanone has a molecular weight of 317.49 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-bromoethanone is sourced from PubChem (CID 15067141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).