(4-bromo-2-fluorophenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate

C16H14BrFN2O2 — CID 9114502

IUPAC(4-bromo-2-fluorophenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESO=C(Oc1ccc(Br)cc1F)c1cccnc1N1CCCC1
InChIInChI=1S/C16H14BrFN2O2/c17-11-5-6-14(13(18)10-11)22-16(21)12-4-3-7-19-15(12)20-8-1-2-9-20/h3-7,10H,1-2,8-9H2
InChIKeySRAKHNMGHNUKIM-UHFFFAOYSA-N
MW365.20 g/mol
LogP3.80
Rot. Bonds3

About (4-bromo-2-fluorophenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate

(4-bromo-2-fluorophenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate (PubChem CID 9114502) has the molecular formula C16H14BrFN2O2 and a molecular weight of 365.20 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate
PubChem CID9114502
Molecular FormulaC16H14BrFN2O2
Molecular Weight365.20 g/mol
Exact Mass364.02
IUPAC Name(4-bromo-2-fluorophenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESO=C(Oc1ccc(Br)cc1F)c1cccnc1N1CCCC1
InChIInChI=1S/C16H14BrFN2O2/c17-11-5-6-14(13(18)10-11)22-16(21)12-4-3-7-19-15(12)20-8-1-2-9-20/h3-7,10H,1-2,8-9H2
InChIKeySRAKHNMGHNUKIM-UHFFFAOYSA-N
XLogP3.80
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The IUPAC name of (4-bromo-2-fluorophenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate (CID 9114502) is (4-bromo-2-fluorophenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate is O=C(Oc1ccc(Br)cc1F)c1cccnc1N1CCCC1.
What is the InChIKey of (4-bromo-2-fluorophenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The InChIKey is SRAKHNMGHNUKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O2/c17-11-5-6-14(13(18)10-11)22-16(21)12-4-3-7-19-15(12)20-8-1-2-9-20/h3-7,10H,1-2,8-9H2.
What are the key properties of (4-bromo-2-fluorophenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate?
(4-bromo-2-fluorophenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate has a molecular weight of 365.20 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 9114502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).