[3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate

C13H7BrF3NO2 — CID 91350693

IUPAC[3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)c1cccc(Br)n1
InChIInChI=1S/C13H7BrF3NO2/c14-11-6-2-5-10(18-11)12(19)20-9-4-1-3-8(7-9)13(15,16)17/h1-7H
InChIKeyRDFZKHOVDAXKCL-UHFFFAOYSA-N
MW346.10 g/mol
LogP4.08
Rot. Bonds2

About [3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate

[3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate (PubChem CID 91350693) has the molecular formula C13H7BrF3NO2 and a molecular weight of 346.10 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate
PubChem CID91350693
Molecular FormulaC13H7BrF3NO2
Molecular Weight346.10 g/mol
Exact Mass344.96
IUPAC Name[3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)c1cccc(Br)n1
InChIInChI=1S/C13H7BrF3NO2/c14-11-6-2-5-10(18-11)12(19)20-9-4-1-3-8(7-9)13(15,16)17/h1-7H
InChIKeyRDFZKHOVDAXKCL-UHFFFAOYSA-N
XLogP4.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.10
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(trifluoromethyl)phenyl] carbamate
CID 56614861
[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate
CID 178075073
[3-(trifluoromethyl)phenyl] quinoline-8-carboxylate
CID 174629555
[4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate
CID 117212841
6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid
CID 4271775
(6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 46100342
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate
CID 154390042
[3-(trifluoromethyl)phenyl] 3-phenylcinnoline-4-carboxylate
CID 2822751
(3,5-dichlorophenyl) 6-(trifluoromethyl)pyridine-2-carboxylate
CID 2746361
1-prop-1-en-2-yloxy-3-(trifluoromethyl)benzene
CID 67930269
1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid
CID 117218974

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate (CID 91350693) is [3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate is O=C(Oc1cccc(C(F)(F)F)c1)c1cccc(Br)n1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate?
The InChIKey is RDFZKHOVDAXKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3NO2/c14-11-6-2-5-10(18-11)12(19)20-9-4-1-3-8(7-9)13(15,16)17/h1-7H.
What are the key properties of [3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate?
[3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate has a molecular weight of 346.10 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate is sourced from PubChem (CID 91350693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).