4-(3-bromobutan-2-yl)-3-fluoropyridine

C9H11BrFN — CID 104738939

IUPAC4-(3-bromobutan-2-yl)-3-fluoropyridine
SMILESCC(Br)C(C)c1ccncc1F
InChIInChI=1S/C9H11BrFN/c1-6(7(2)10)8-3-4-12-5-9(8)11/h3-7H,1-2H3
InChIKeyROWFSOJDDSQYMW-UHFFFAOYSA-N
MW232.10 g/mol
LogP3.11
Rot. Bonds2

About 4-(3-bromobutan-2-yl)-3-fluoropyridine

4-(3-bromobutan-2-yl)-3-fluoropyridine (PubChem CID 104738939) has the molecular formula C9H11BrFN and a molecular weight of 232.10 g/mol. Its IUPAC name is 4-(3-bromobutan-2-yl)-3-fluoropyridine.

Molecular Properties

Compound Name4-(3-bromobutan-2-yl)-3-fluoropyridine
PubChem CID104738939
Molecular FormulaC9H11BrFN
Molecular Weight232.10 g/mol
Exact Mass231.01
IUPAC Name4-(3-bromobutan-2-yl)-3-fluoropyridine
SMILESCC(Br)C(C)c1ccncc1F
InChIInChI=1S/C9H11BrFN/c1-6(7(2)10)8-3-4-12-5-9(8)11/h3-7H,1-2H3
InChIKeyROWFSOJDDSQYMW-UHFFFAOYSA-N
XLogP3.11
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.10
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-pyridinyl)ethanethiol
CID 89277032
2-(3-fluoro-4-pyridinyl)propan-1-amine
CID 84649949
2-(3-fluoro-4-pyridinyl)propan-1-amine;hydrochloride
CID 84662951
3-(3-fluoro-4-pyridinyl)-N-propan-2-ylbutan-1-amine
CID 104739416
N-[1-(3-fluoro-4-pyridinyl)ethyl]but-2-yn-1-amine
CID 130616226
1-(3-fluoro-4-pyridinyl)butane-1,2-diol
CID 103454633
N-ethyl-3-(3-fluoro-4-pyridinyl)butan-1-amine
CID 104739414
1-(3-fluoro-4-pyridinyl)prop-2-yn-1-ol
CID 105106256
1-(3-fluoro-4-pyridinyl)prop-2-en-1-amine
CID 55295239
2-(3-fluoro-4-pyridinyl)-2-hydroxyacetic acid
CID 104737624
(3-fluoro-4-pyridinyl)-(2,3,4,5,6-pentafluorophenyl)methanol
CID 115833939
4-(difluoromethoxy)-3-fluoropyridine
CID 121231957

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromobutan-2-yl)-3-fluoropyridine?
The IUPAC name of 4-(3-bromobutan-2-yl)-3-fluoropyridine (CID 104738939) is 4-(3-bromobutan-2-yl)-3-fluoropyridine.
What is the SMILES notation for 4-(3-bromobutan-2-yl)-3-fluoropyridine?
The canonical SMILES for 4-(3-bromobutan-2-yl)-3-fluoropyridine is CC(Br)C(C)c1ccncc1F.
What is the InChIKey of 4-(3-bromobutan-2-yl)-3-fluoropyridine?
The InChIKey is ROWFSOJDDSQYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFN/c1-6(7(2)10)8-3-4-12-5-9(8)11/h3-7H,1-2H3.
What are the key properties of 4-(3-bromobutan-2-yl)-3-fluoropyridine?
4-(3-bromobutan-2-yl)-3-fluoropyridine has a molecular weight of 232.10 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromobutan-2-yl)-3-fluoropyridine is sourced from PubChem (CID 104738939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).