2-(4-bromoheptan-3-yl)-5-fluoropyridine

C12H17BrFN — CID 112586772

IUPAC2-(4-bromoheptan-3-yl)-5-fluoropyridine
SMILESCCCC(Br)C(CC)c1ccc(F)cn1
InChIInChI=1S/C12H17BrFN/c1-3-5-11(13)10(4-2)12-7-6-9(14)8-15-12/h6-8,10-11H,3-5H2,1-2H3
InChIKeyRNMCNAKOMAUILV-UHFFFAOYSA-N
MW274.18 g/mol
LogP4.28
Rot. Bonds5

About 2-(4-bromoheptan-3-yl)-5-fluoropyridine

2-(4-bromoheptan-3-yl)-5-fluoropyridine (PubChem CID 112586772) has the molecular formula C12H17BrFN and a molecular weight of 274.18 g/mol. Its IUPAC name is 2-(4-bromoheptan-3-yl)-5-fluoropyridine.

Molecular Properties

Compound Name2-(4-bromoheptan-3-yl)-5-fluoropyridine
PubChem CID112586772
Molecular FormulaC12H17BrFN
Molecular Weight274.18 g/mol
Exact Mass273.05
IUPAC Name2-(4-bromoheptan-3-yl)-5-fluoropyridine
SMILESCCCC(Br)C(CC)c1ccc(F)cn1
InChIInChI=1S/C12H17BrFN/c1-3-5-11(13)10(4-2)12-7-6-9(14)8-15-12/h6-8,10-11H,3-5H2,1-2H3
InChIKeyRNMCNAKOMAUILV-UHFFFAOYSA-N
XLogP4.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoheptan-3-yl)-5-fluoropyridine?
The IUPAC name of 2-(4-bromoheptan-3-yl)-5-fluoropyridine (CID 112586772) is 2-(4-bromoheptan-3-yl)-5-fluoropyridine.
What is the SMILES notation for 2-(4-bromoheptan-3-yl)-5-fluoropyridine?
The canonical SMILES for 2-(4-bromoheptan-3-yl)-5-fluoropyridine is CCCC(Br)C(CC)c1ccc(F)cn1.
What is the InChIKey of 2-(4-bromoheptan-3-yl)-5-fluoropyridine?
The InChIKey is RNMCNAKOMAUILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN/c1-3-5-11(13)10(4-2)12-7-6-9(14)8-15-12/h6-8,10-11H,3-5H2,1-2H3.
What are the key properties of 2-(4-bromoheptan-3-yl)-5-fluoropyridine?
2-(4-bromoheptan-3-yl)-5-fluoropyridine has a molecular weight of 274.18 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoheptan-3-yl)-5-fluoropyridine is sourced from PubChem (CID 112586772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).