2-bromo-1-ethyl-3-(trifluoromethyl)-2H-pyridine

C8H9BrF3N — CID 174890502

IUPAC2-bromo-1-ethyl-3-(trifluoromethyl)-2H-pyridine
SMILESCCN1C=CC=C(C(F)(F)F)C1Br
InChIInChI=1S/C8H9BrF3N/c1-2-13-5-3-4-6(7(13)9)8(10,11)12/h3-5,7H,2H2,1H3
InChIKeyNKJXERUZRTUTQQ-UHFFFAOYSA-N
MW256.06 g/mol
LogP3.05
Rot. Bonds1

About 2-bromo-1-ethyl-3-(trifluoromethyl)-2H-pyridine

2-bromo-1-ethyl-3-(trifluoromethyl)-2H-pyridine (PubChem CID 174890502) has the molecular formula C8H9BrF3N and a molecular weight of 256.06 g/mol. Its IUPAC name is 2-bromo-1-ethyl-3-(trifluoromethyl)-2H-pyridine.

Molecular Properties

Compound Name2-bromo-1-ethyl-3-(trifluoromethyl)-2H-pyridine
PubChem CID174890502
Molecular FormulaC8H9BrF3N
Molecular Weight256.06 g/mol
Exact Mass254.99
IUPAC Name2-bromo-1-ethyl-3-(trifluoromethyl)-2H-pyridine
SMILESCCN1C=CC=C(C(F)(F)F)C1Br
InChIInChI=1S/C8H9BrF3N/c1-2-13-5-3-4-6(7(13)9)8(10,11)12/h3-5,7H,2H2,1H3
InChIKeyNKJXERUZRTUTQQ-UHFFFAOYSA-N
XLogP3.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-ethyl-3-(trifluoromethyl)-2H-pyridine
CID 130416817
1-ethyl-3-methyl-2H-pyridine;fluoroform
CID 157346489
1-butyl-3-methyl-2H-pyridine;fluoroform
CID 159896996
5-bromo-3-(trifluoromethyl)-1-(3,3,3-trifluoropropyl)-2H-pyridine
CID 174946332
1-ethyl-3-methyl-2H-pyridine;1,1,1,2,2,3,3-heptafluoropropane
CID 175338596
2-bromo-1-fluoro-3-(trifluoromethyl)-2H-pyridine
CID 150030366
3-(bromomethyl)-1-methyl-2H-pyridine
CID 140240408
2-bromo-3-methyl-1-propan-2-yl-2H-pyridine
CID 151515419
1-(3-bromopropyl)-3-methyl-2H-pyridine
CID 152020587
azane;1-(3-bromopropyl)-3-methyl-2H-pyridine
CID 174703096

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-ethyl-3-(trifluoromethyl)-2H-pyridine?
The IUPAC name of 2-bromo-1-ethyl-3-(trifluoromethyl)-2H-pyridine (CID 174890502) is 2-bromo-1-ethyl-3-(trifluoromethyl)-2H-pyridine.
What is the SMILES notation for 2-bromo-1-ethyl-3-(trifluoromethyl)-2H-pyridine?
The canonical SMILES for 2-bromo-1-ethyl-3-(trifluoromethyl)-2H-pyridine is CCN1C=CC=C(C(F)(F)F)C1Br.
What is the InChIKey of 2-bromo-1-ethyl-3-(trifluoromethyl)-2H-pyridine?
The InChIKey is NKJXERUZRTUTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N/c1-2-13-5-3-4-6(7(13)9)8(10,11)12/h3-5,7H,2H2,1H3.
What are the key properties of 2-bromo-1-ethyl-3-(trifluoromethyl)-2H-pyridine?
2-bromo-1-ethyl-3-(trifluoromethyl)-2H-pyridine has a molecular weight of 256.06 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-ethyl-3-(trifluoromethyl)-2H-pyridine is sourced from PubChem (CID 174890502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).