3-bromo-2-(4,4,4-trifluorobutoxy)pyridine

C9H9BrF3NO — CID 82788804

IUPAC3-bromo-2-(4,4,4-trifluorobutoxy)pyridine
SMILESFC(F)(F)CCCOc1ncccc1Br
InChIInChI=1S/C9H9BrF3NO/c10-7-3-1-5-14-8(7)15-6-2-4-9(11,12)13/h1,3,5H,2,4,6H2
InChIKeyXCPFFCNGPHKRKJ-UHFFFAOYSA-N
MW284.07 g/mol
LogP3.57
Rot. Bonds4

About 3-bromo-2-(4,4,4-trifluorobutoxy)pyridine

3-bromo-2-(4,4,4-trifluorobutoxy)pyridine (PubChem CID 82788804) has the molecular formula C9H9BrF3NO and a molecular weight of 284.07 g/mol. Its IUPAC name is 3-bromo-2-(4,4,4-trifluorobutoxy)pyridine.

Molecular Properties

Compound Name3-bromo-2-(4,4,4-trifluorobutoxy)pyridine
PubChem CID82788804
Molecular FormulaC9H9BrF3NO
Molecular Weight284.07 g/mol
Exact Mass282.98
IUPAC Name3-bromo-2-(4,4,4-trifluorobutoxy)pyridine
SMILESFC(F)(F)CCCOc1ncccc1Br
InChIInChI=1S/C9H9BrF3NO/c10-7-3-1-5-14-8(7)15-6-2-4-9(11,12)13/h1,3,5H,2,4,6H2
InChIKeyXCPFFCNGPHKRKJ-UHFFFAOYSA-N
XLogP3.57
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(3-bromo-2-pyridinyl)oxy]propan-1-ol
CID 61375068
2-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile
CID 54400483
2-[(3-bromo-2-pyridinyl)oxy]ethanol
CID 58241926
N-methyl-1-[2-(4,4,4-trifluorobutoxy)-3-pyridinyl]ethanamine
CID 114056754
3-bromo-2-(2-cyclobutylethoxy)pyridine
CID 106203696
3-(4,4,4-trifluorobutoxy)pyridine
CID 112558625
3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326440
3-bromo-2-(2-piperidin-1-ylethoxy)pyridine
CID 55136336
4-methyl-2-(4,4,4-trifluorobutoxy)pyridin-3-amine
CID 82788520
6-(4,4,4-trifluorobutoxy)quinolin-5-amine
CID 82788005
3-bromo-2-(2-pyrrolidin-3-ylethoxy)pyridine
CID 114796523
3-(4,4,4-trifluorobutoxymethyl)pyridin-2-amine
CID 82792853

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4,4,4-trifluorobutoxy)pyridine?
The IUPAC name of 3-bromo-2-(4,4,4-trifluorobutoxy)pyridine (CID 82788804) is 3-bromo-2-(4,4,4-trifluorobutoxy)pyridine.
What is the SMILES notation for 3-bromo-2-(4,4,4-trifluorobutoxy)pyridine?
The canonical SMILES for 3-bromo-2-(4,4,4-trifluorobutoxy)pyridine is FC(F)(F)CCCOc1ncccc1Br.
What is the InChIKey of 3-bromo-2-(4,4,4-trifluorobutoxy)pyridine?
The InChIKey is XCPFFCNGPHKRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO/c10-7-3-1-5-14-8(7)15-6-2-4-9(11,12)13/h1,3,5H,2,4,6H2.
What are the key properties of 3-bromo-2-(4,4,4-trifluorobutoxy)pyridine?
3-bromo-2-(4,4,4-trifluorobutoxy)pyridine has a molecular weight of 284.07 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4,4,4-trifluorobutoxy)pyridine is sourced from PubChem (CID 82788804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).