(6-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanone

C13H7BrF3NO — CID 13191796

IUPAC(6-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)c1cccc(Br)n1
InChIInChI=1S/C13H7BrF3NO/c14-11-3-1-2-10(18-11)12(19)8-4-6-9(7-5-8)13(15,16)17/h1-7H
InChIKeyHLUHXTHDSHKVEH-UHFFFAOYSA-N
MW330.10 g/mol
LogP4.09
Rot. Bonds2

About (6-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanone

(6-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 13191796) has the molecular formula C13H7BrF3NO and a molecular weight of 330.10 g/mol. Its IUPAC name is (6-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(6-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanone
PubChem CID13191796
Molecular FormulaC13H7BrF3NO
Molecular Weight330.10 g/mol
Exact Mass328.97
IUPAC Name(6-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)c1cccc(Br)n1
InChIInChI=1S/C13H7BrF3NO/c14-11-3-1-2-10(18-11)12(19)8-4-6-9(7-5-8)13(15,16)17/h1-7H
InChIKeyHLUHXTHDSHKVEH-UHFFFAOYSA-N
XLogP4.09
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.10
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (6-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (6-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanone (CID 13191796) is (6-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (6-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (6-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)c1cccc(Br)n1.
What is the InChIKey of (6-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is HLUHXTHDSHKVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3NO/c14-11-3-1-2-10(18-11)12(19)8-4-6-9(7-5-8)13(15,16)17/h1-7H.
What are the key properties of (6-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanone?
(6-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 330.10 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 13191796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).