5-(4-bromophenyl)-4-nitro-2-(trifluoromethyl)pyridine

C12H6BrF3N2O2 — CID 155583552

IUPAC5-(4-bromophenyl)-4-nitro-2-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ncc1-c1ccc(Br)cc1
InChIInChI=1S/C12H6BrF3N2O2/c13-8-3-1-7(2-4-8)9-6-17-11(12(14,15)16)5-10(9)18(19)20/h1-6H
InChIKeyXLTUCFPEUMKFIB-UHFFFAOYSA-N
MW347.09 g/mol
LogP4.44
Rot. Bonds2

About 5-(4-bromophenyl)-4-nitro-2-(trifluoromethyl)pyridine

5-(4-bromophenyl)-4-nitro-2-(trifluoromethyl)pyridine (PubChem CID 155583552) has the molecular formula C12H6BrF3N2O2 and a molecular weight of 347.09 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-nitro-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-nitro-2-(trifluoromethyl)pyridine
PubChem CID155583552
Molecular FormulaC12H6BrF3N2O2
Molecular Weight347.09 g/mol
Exact Mass345.96
IUPAC Name5-(4-bromophenyl)-4-nitro-2-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ncc1-c1ccc(Br)cc1
InChIInChI=1S/C12H6BrF3N2O2/c13-8-3-1-7(2-4-8)9-6-17-11(12(14,15)16)5-10(9)18(19)20/h1-6H
InChIKeyXLTUCFPEUMKFIB-UHFFFAOYSA-N
XLogP4.44
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.09
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-iodo-4-nitro-2-(trifluoromethyl)pyridine
CID 130782981
4-methyl-5-nitro-2-(trifluoromethyl)pyridine
CID 53414275
2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole
CID 171530562
2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133095862
4-nitro-2,5-diphenylpyridine
CID 56647199
4-(4-bromophenyl)-8-nitro-1H-quinolin-2-one
CID 118728040
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
CID 106749403
N-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749469
1-bromo-4-(4-bromophenyl)-2-nitrobenzene
CID 58316117
6-bromo-3-(trifluoromethyl)isoquinoline
CID 154827809
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106748977
2-(4-bromophenyl)-5-nitropyrimidine
CID 2842203

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-nitro-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-(4-bromophenyl)-4-nitro-2-(trifluoromethyl)pyridine (CID 155583552) is 5-(4-bromophenyl)-4-nitro-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-(4-bromophenyl)-4-nitro-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-(4-bromophenyl)-4-nitro-2-(trifluoromethyl)pyridine is O=[N+]([O-])c1cc(C(F)(F)F)ncc1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-4-nitro-2-(trifluoromethyl)pyridine?
The InChIKey is XLTUCFPEUMKFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3N2O2/c13-8-3-1-7(2-4-8)9-6-17-11(12(14,15)16)5-10(9)18(19)20/h1-6H.
What are the key properties of 5-(4-bromophenyl)-4-nitro-2-(trifluoromethyl)pyridine?
5-(4-bromophenyl)-4-nitro-2-(trifluoromethyl)pyridine has a molecular weight of 347.09 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-nitro-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 155583552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).