6-(3-bromo-4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

C14H8BrF3N2O2 — CID 25190448

IUPAC6-(3-bromo-4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)[nH]2)cc1Br
InChIInChI=1S/C14H8BrF3N2O2/c1-22-12-3-2-7(4-10(12)15)11-5-9(14(16,17)18)8(6-19)13(21)20-11/h2-5H,1H3,(H,20,21)
InChIKeyWQHVJHUPWUFAOT-UHFFFAOYSA-N
MW373.13 g/mol
LogP3.70
Rot. Bonds2

About 6-(3-bromo-4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

6-(3-bromo-4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (PubChem CID 25190448) has the molecular formula C14H8BrF3N2O2 and a molecular weight of 373.13 g/mol. Its IUPAC name is 6-(3-bromo-4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3-bromo-4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
PubChem CID25190448
Molecular FormulaC14H8BrF3N2O2
Molecular Weight373.13 g/mol
Exact Mass371.97
IUPAC Name6-(3-bromo-4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)[nH]2)cc1Br
InChIInChI=1S/C14H8BrF3N2O2/c1-22-12-3-2-7(4-10(12)15)11-5-9(14(16,17)18)8(6-19)13(21)20-11/h2-5H,1H3,(H,20,21)
InChIKeyWQHVJHUPWUFAOT-UHFFFAOYSA-N
XLogP3.70
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.13
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(3-bromo-4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (CID 25190448) is 6-(3-bromo-4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3-bromo-4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(3-bromo-4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)[nH]2)cc1Br.
What is the InChIKey of 6-(3-bromo-4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The InChIKey is WQHVJHUPWUFAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N2O2/c1-22-12-3-2-7(4-10(12)15)11-5-9(14(16,17)18)8(6-19)13(21)20-11/h2-5H,1H3,(H,20,21).
What are the key properties of 6-(3-bromo-4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
6-(3-bromo-4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile has a molecular weight of 373.13 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 25190448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).