butyl 2-bromo-5-fluorobenzoate

C11H12BrFO2 — CID 112724264

IUPACbutyl 2-bromo-5-fluorobenzoate
SMILESCCCCOC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C11H12BrFO2/c1-2-3-6-15-11(14)9-7-8(13)4-5-10(9)12/h4-5,7H,2-3,6H2,1H3
InChIKeyZCRBPBYSHUKXKX-UHFFFAOYSA-N
MW275.12 g/mol
LogP3.55
Rot. Bonds4

About butyl 2-bromo-5-fluorobenzoate

butyl 2-bromo-5-fluorobenzoate (PubChem CID 112724264) has the molecular formula C11H12BrFO2 and a molecular weight of 275.12 g/mol. Its IUPAC name is butyl 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Namebutyl 2-bromo-5-fluorobenzoate
PubChem CID112724264
Molecular FormulaC11H12BrFO2
Molecular Weight275.12 g/mol
Exact Mass274.00
IUPAC Namebutyl 2-bromo-5-fluorobenzoate
SMILESCCCCOC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C11H12BrFO2/c1-2-3-6-15-11(14)9-7-8(13)4-5-10(9)12/h4-5,7H,2-3,6H2,1H3
InChIKeyZCRBPBYSHUKXKX-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 53.55
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

dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472
2-hydroxyethyl 2-bromo-5-fluorobenzoate
CID 55537059
2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720603
lithium;butyl 5-fluoro-2-sulfamoylbenzoate;hydride
CID 174172441
hexyl 2-amino-5-fluorobenzoate
CID 63447240
butyl 2-bromo-5-sulfamoylbenzoate
CID 60730717
heptadecyl 2,5-difluorobenzoate
CID 91723296
butyl 4-bromo-2,5-difluorobenzoate
CID 122492593
icosyl 2,4-difluorobenzoate
CID 91723271
bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate
CID 118856982
2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6424057
propyl 2,5-difluorobenzoate
CID 43416946

Frequently Asked Questions

What is the IUPAC name of butyl 2-bromo-5-fluorobenzoate?
The IUPAC name of butyl 2-bromo-5-fluorobenzoate (CID 112724264) is butyl 2-bromo-5-fluorobenzoate.
What is the SMILES notation for butyl 2-bromo-5-fluorobenzoate?
The canonical SMILES for butyl 2-bromo-5-fluorobenzoate is CCCCOC(=O)c1cc(F)ccc1Br.
What is the InChIKey of butyl 2-bromo-5-fluorobenzoate?
The InChIKey is ZCRBPBYSHUKXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2/c1-2-3-6-15-11(14)9-7-8(13)4-5-10(9)12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of butyl 2-bromo-5-fluorobenzoate?
butyl 2-bromo-5-fluorobenzoate has a molecular weight of 275.12 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 112724264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).