pyridin-3-ylmethyl 5-bromo-2-fluorobenzoate

C13H9BrFNO2 — CID 78781804

IUPACpyridin-3-ylmethyl 5-bromo-2-fluorobenzoate
SMILESO=C(OCc1cccnc1)c1cc(Br)ccc1F
InChIInChI=1S/C13H9BrFNO2/c14-10-3-4-12(15)11(6-10)13(17)18-8-9-2-1-5-16-7-9/h1-7H,8H2
InChIKeyIHFNVIDGYWDKEC-UHFFFAOYSA-N
MW310.12 g/mol
LogP3.34
Rot. Bonds3

About pyridin-3-ylmethyl 5-bromo-2-fluorobenzoate

pyridin-3-ylmethyl 5-bromo-2-fluorobenzoate (PubChem CID 78781804) has the molecular formula C13H9BrFNO2 and a molecular weight of 310.12 g/mol. Its IUPAC name is pyridin-3-ylmethyl 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 5-bromo-2-fluorobenzoate
PubChem CID78781804
Molecular FormulaC13H9BrFNO2
Molecular Weight310.12 g/mol
Exact Mass308.98
IUPAC Namepyridin-3-ylmethyl 5-bromo-2-fluorobenzoate
SMILESO=C(OCc1cccnc1)c1cc(Br)ccc1F
InChIInChI=1S/C13H9BrFNO2/c14-10-3-4-12(15)11(6-10)13(17)18-8-9-2-1-5-16-7-9/h1-7H,8H2
InChIKeyIHFNVIDGYWDKEC-UHFFFAOYSA-N
XLogP3.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.12
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 71976383
ethyl 5-bromo-2-fluorobenzoate
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CID 23134371
1-(5-bromo-2-methylphenyl)-2-pyridin-3-ylethanone
CID 115799150
(4-bromophenyl)methyl 2-fluorobenzoate
CID 2347288
3-phenoxypropyl 5-bromo-2-fluorobenzoate
CID 55568169
(3-fluorophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 2304436
pyridin-3-ylmethyl 3-aminobenzoate
CID 61321631
[2-(4-fluorophenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 55339020
pyridin-3-ylmethyl 5-amino-2-(dimethylamino)benzoate
CID 61322383
4-bromo-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzamide
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(3-bromophenyl)methyl 5-bromo-2-hydroxybenzoate
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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 5-bromo-2-fluorobenzoate?
The IUPAC name of pyridin-3-ylmethyl 5-bromo-2-fluorobenzoate (CID 78781804) is pyridin-3-ylmethyl 5-bromo-2-fluorobenzoate.
What is the SMILES notation for pyridin-3-ylmethyl 5-bromo-2-fluorobenzoate?
The canonical SMILES for pyridin-3-ylmethyl 5-bromo-2-fluorobenzoate is O=C(OCc1cccnc1)c1cc(Br)ccc1F.
What is the InChIKey of pyridin-3-ylmethyl 5-bromo-2-fluorobenzoate?
The InChIKey is IHFNVIDGYWDKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO2/c14-10-3-4-12(15)11(6-10)13(17)18-8-9-2-1-5-16-7-9/h1-7H,8H2.
What are the key properties of pyridin-3-ylmethyl 5-bromo-2-fluorobenzoate?
pyridin-3-ylmethyl 5-bromo-2-fluorobenzoate has a molecular weight of 310.12 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 78781804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).