[2-bromo-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone

C13H7BrF3NO2 — CID 134627398

IUPAC[2-bromo-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1cccc(OC(F)(F)F)c1Br
InChIInChI=1S/C13H7BrF3NO2/c14-11-9(12(19)8-4-6-18-7-5-8)2-1-3-10(11)20-13(15,16)17/h1-7H
InChIKeyTUYNJNJSDUZXIC-UHFFFAOYSA-N
MW346.10 g/mol
LogP3.97
Rot. Bonds3

About [2-bromo-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone

[2-bromo-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone (PubChem CID 134627398) has the molecular formula C13H7BrF3NO2 and a molecular weight of 346.10 g/mol. Its IUPAC name is [2-bromo-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[2-bromo-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone
PubChem CID134627398
Molecular FormulaC13H7BrF3NO2
Molecular Weight346.10 g/mol
Exact Mass344.96
IUPAC Name[2-bromo-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1cccc(OC(F)(F)F)c1Br
InChIInChI=1S/C13H7BrF3NO2/c14-11-9(12(19)8-4-6-18-7-5-8)2-1-3-10(11)20-13(15,16)17/h1-7H
InChIKeyTUYNJNJSDUZXIC-UHFFFAOYSA-N
XLogP3.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.10
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

pyridin-4-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 62789914
[2-hydroxy-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone
CID 134627438
1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone
CID 170997709
pyridazin-4-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 105094681
[4-methoxy-2-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone
CID 118801497
pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 68682751
[2-methoxy-3-(trifluoromethyl)phenyl]-pyridin-4-ylmethanone
CID 134627443
[2-bromo-3-(4-fluorobenzoyl)phenyl] ethaneperoxoate
CID 156598473
[4-fluoro-2-(trifluoromethoxy)phenyl]-phenylmethanone
CID 70476597
2-fluoro-3-(trifluoromethoxy)benzoyl fluoride
CID 88701433
(2-propoxyphenyl)-pyridin-4-ylmethanone
CID 113438187
N-[4-bromo-2-(pyridine-4-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 10413664

Frequently Asked Questions

What is the IUPAC name of [2-bromo-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone?
The IUPAC name of [2-bromo-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone (CID 134627398) is [2-bromo-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone.
What is the SMILES notation for [2-bromo-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone?
The canonical SMILES for [2-bromo-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone is O=C(c1ccncc1)c1cccc(OC(F)(F)F)c1Br.
What is the InChIKey of [2-bromo-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone?
The InChIKey is TUYNJNJSDUZXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3NO2/c14-11-9(12(19)8-4-6-18-7-5-8)2-1-3-10(11)20-13(15,16)17/h1-7H.
What are the key properties of [2-bromo-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone?
[2-bromo-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone has a molecular weight of 346.10 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone is sourced from PubChem (CID 134627398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).