(3-bromo-4-chlorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone

C13H5BrCl2F3NO — CID 107996916

IUPAC(3-bromo-4-chlorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(Cl)c(Br)c1)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C13H5BrCl2F3NO/c14-8-5-6(1-3-9(8)15)11(21)7-2-4-10(13(17,18)19)20-12(7)16/h1-5H
InChIKeyZNGZIDODJLHIDX-UHFFFAOYSA-N
MW398.99 g/mol
LogP5.40
Rot. Bonds2

About (3-bromo-4-chlorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone

(3-bromo-4-chlorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 107996916) has the molecular formula C13H5BrCl2F3NO and a molecular weight of 398.99 g/mol. Its IUPAC name is (3-bromo-4-chlorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(3-bromo-4-chlorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID107996916
Molecular FormulaC13H5BrCl2F3NO
Molecular Weight398.99 g/mol
Exact Mass396.89
IUPAC Name(3-bromo-4-chlorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(Cl)c(Br)c1)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C13H5BrCl2F3NO/c14-8-5-6(1-3-9(8)15)11(21)7-2-4-10(13(17,18)19)20-12(7)16/h1-5H
InChIKeyZNGZIDODJLHIDX-UHFFFAOYSA-N
XLogP5.40
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.99
LogP ≤ 55.40
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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Related Compounds

(5-bromothiophen-3-yl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 106971886
(5-bromo-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 106971979
[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-bromo-4-methylphenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 106971760
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methylfuran-3-yl)methanone
CID 106971961
2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl chloride
CID 53256666
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-methyl-3-pyridinyl)methanone
CID 106971912
(5-bromothiophen-2-yl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 106971907
(3-bromo-4-chlorophenyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107288265
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dichlorophenyl)methanone
CID 63409381
2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 53416731

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-chlorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of (3-bromo-4-chlorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone (CID 107996916) is (3-bromo-4-chlorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for (3-bromo-4-chlorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for (3-bromo-4-chlorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1ccc(Cl)c(Br)c1)c1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of (3-bromo-4-chlorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is ZNGZIDODJLHIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrCl2F3NO/c14-8-5-6(1-3-9(8)15)11(21)7-2-4-10(13(17,18)19)20-12(7)16/h1-5H.
What are the key properties of (3-bromo-4-chlorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone?
(3-bromo-4-chlorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 398.99 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-chlorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 107996916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).