butyl 4-bromo-2,5-difluorobenzoate

C11H11BrF2O2 — CID 122492593

IUPACbutyl 4-bromo-2,5-difluorobenzoate
SMILESCCCCOC(=O)c1cc(F)c(Br)cc1F
InChIInChI=1S/C11H11BrF2O2/c1-2-3-4-16-11(15)7-5-10(14)8(12)6-9(7)13/h5-6H,2-4H2,1H3
InChIKeyPCLBQHWTNCDOCY-UHFFFAOYSA-N
MW293.11 g/mol
LogP3.68
Rot. Bonds4

About butyl 4-bromo-2,5-difluorobenzoate

butyl 4-bromo-2,5-difluorobenzoate (PubChem CID 122492593) has the molecular formula C11H11BrF2O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is butyl 4-bromo-2,5-difluorobenzoate.

Molecular Properties

Compound Namebutyl 4-bromo-2,5-difluorobenzoate
PubChem CID122492593
Molecular FormulaC11H11BrF2O2
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Namebutyl 4-bromo-2,5-difluorobenzoate
SMILESCCCCOC(=O)c1cc(F)c(Br)cc1F
InChIInChI=1S/C11H11BrF2O2/c1-2-3-4-16-11(15)7-5-10(14)8(12)6-9(7)13/h5-6H,2-4H2,1H3
InChIKeyPCLBQHWTNCDOCY-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
butyl 2-bromo-5-fluorobenzoate
CID 112724264
ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
heptyl 5-amino-2-bromo-4-fluorobenzoate
CID 63447062
propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65379597
4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 158829368
icosyl 2,4-difluorobenzoate
CID 91723271
butyl 2,4-difluoro-5-nitrobenzoate
CID 113269858
ethyl 2,5-dibromo-4-fluorobenzoate
CID 79016537
nonyl 4-amino-2-fluorobenzoate
CID 63450769
(4-butoxycarbonyl-3-fluorophenyl)boronic acid
CID 156777150
pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65379672

Frequently Asked Questions

What is the IUPAC name of butyl 4-bromo-2,5-difluorobenzoate?
The IUPAC name of butyl 4-bromo-2,5-difluorobenzoate (CID 122492593) is butyl 4-bromo-2,5-difluorobenzoate.
What is the SMILES notation for butyl 4-bromo-2,5-difluorobenzoate?
The canonical SMILES for butyl 4-bromo-2,5-difluorobenzoate is CCCCOC(=O)c1cc(F)c(Br)cc1F.
What is the InChIKey of butyl 4-bromo-2,5-difluorobenzoate?
The InChIKey is PCLBQHWTNCDOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2/c1-2-3-4-16-11(15)7-5-10(14)8(12)6-9(7)13/h5-6H,2-4H2,1H3.
What are the key properties of butyl 4-bromo-2,5-difluorobenzoate?
butyl 4-bromo-2,5-difluorobenzoate has a molecular weight of 293.11 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-bromo-2,5-difluorobenzoate is sourced from PubChem (CID 122492593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).