methyl 2-(2-bromo-5-fluorobenzoyl)hexanoate

C14H16BrFO3 — CID 107923909

IUPACmethyl 2-(2-bromo-5-fluorobenzoyl)hexanoate
SMILESCCCCC(C(=O)OC)C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C14H16BrFO3/c1-3-4-5-10(14(18)19-2)13(17)11-8-9(16)6-7-12(11)15/h6-8,10H,3-5H2,1-2H3
InChIKeySBXHXJJHWPARHL-UHFFFAOYSA-N
MW331.18 g/mol
LogP3.75
Rot. Bonds6

About methyl 2-(2-bromo-5-fluorobenzoyl)hexanoate

methyl 2-(2-bromo-5-fluorobenzoyl)hexanoate (PubChem CID 107923909) has the molecular formula C14H16BrFO3 and a molecular weight of 331.18 g/mol. Its IUPAC name is methyl 2-(2-bromo-5-fluorobenzoyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-5-fluorobenzoyl)hexanoate
PubChem CID107923909
Molecular FormulaC14H16BrFO3
Molecular Weight331.18 g/mol
Exact Mass330.03
IUPAC Namemethyl 2-(2-bromo-5-fluorobenzoyl)hexanoate
SMILESCCCCC(C(=O)OC)C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C14H16BrFO3/c1-3-4-5-10(14(18)19-2)13(17)11-8-9(16)6-7-12(11)15/h6-8,10H,3-5H2,1-2H3
InChIKeySBXHXJJHWPARHL-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-bromo-5-fluorobenzoyl)-3-methylbutanoate
CID 107923904
butyl 2-bromo-5-fluorobenzoate
CID 112724264
methyl 2-(4-fluoro-3-methoxybenzoyl)hexanoate
CID 107922788
methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate
CID 116923588
2-bromo-5-fluoro-N-(2-methoxyethyl)benzamide
CID 24703783
ethyl 2-[(2-bromo-5-fluorobenzoyl)amino]acetate
CID 47257275
methyl 2-(2,5-difluoroanilino)hexanoate
CID 103232812
N-(3-aminobutyl)-2-bromo-5-fluorobenzamide;hydrochloride
CID 119499518
2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid
CID 65218202
methyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate
CID 67067425
(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide
CID 93445031
2-bromo-5-fluoro-N-(1-phenylbutyl)benzamide
CID 60667425

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-5-fluorobenzoyl)hexanoate?
The IUPAC name of methyl 2-(2-bromo-5-fluorobenzoyl)hexanoate (CID 107923909) is methyl 2-(2-bromo-5-fluorobenzoyl)hexanoate.
What is the SMILES notation for methyl 2-(2-bromo-5-fluorobenzoyl)hexanoate?
The canonical SMILES for methyl 2-(2-bromo-5-fluorobenzoyl)hexanoate is CCCCC(C(=O)OC)C(=O)c1cc(F)ccc1Br.
What is the InChIKey of methyl 2-(2-bromo-5-fluorobenzoyl)hexanoate?
The InChIKey is SBXHXJJHWPARHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO3/c1-3-4-5-10(14(18)19-2)13(17)11-8-9(16)6-7-12(11)15/h6-8,10H,3-5H2,1-2H3.
What are the key properties of methyl 2-(2-bromo-5-fluorobenzoyl)hexanoate?
methyl 2-(2-bromo-5-fluorobenzoyl)hexanoate has a molecular weight of 331.18 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-5-fluorobenzoyl)hexanoate is sourced from PubChem (CID 107923909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).