2-methylpropyl 3-bromo-5-fluorobenzoate

C11H12BrFO2 — CID 142440915

IUPAC2-methylpropyl 3-bromo-5-fluorobenzoate
SMILESCC(C)COC(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C11H12BrFO2/c1-7(2)6-15-11(14)8-3-9(12)5-10(13)4-8/h3-5,7H,6H2,1-2H3
InChIKeyGTTJDMKFYRKVQF-UHFFFAOYSA-N
MW275.12 g/mol
LogP3.40
Rot. Bonds3

About 2-methylpropyl 3-bromo-5-fluorobenzoate

2-methylpropyl 3-bromo-5-fluorobenzoate (PubChem CID 142440915) has the molecular formula C11H12BrFO2 and a molecular weight of 275.12 g/mol. Its IUPAC name is 2-methylpropyl 3-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name2-methylpropyl 3-bromo-5-fluorobenzoate
PubChem CID142440915
Molecular FormulaC11H12BrFO2
Molecular Weight275.12 g/mol
Exact Mass274.00
IUPAC Name2-methylpropyl 3-bromo-5-fluorobenzoate
SMILESCC(C)COC(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C11H12BrFO2/c1-7(2)6-15-11(14)8-3-9(12)5-10(13)4-8/h3-5,7H,6H2,1-2H3
InChIKeyGTTJDMKFYRKVQF-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-fluoro-N-(2-methylpropoxy)benzamide
CID 115409989
5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid
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1-(3-bromo-5-fluorophenyl)-3-ethylpentan-1-one
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2-methylpropyl 3,5-diethoxybenzoate
CID 139818503
1-(3-bromo-5-fluorophenyl)-5-methylhexan-1-one
CID 83161742
2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate
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bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502142
2-methylpropyl 4-amino-3,5-dichlorobenzoate
CID 10967287
(3-bromo-5-fluorophenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 43248253
3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 91733577
methyl 3-[(3-bromo-5-fluorobenzoyl)-methylamino]-2-methylpropanoate
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3,5-dibromo-N-(2-methylpropoxy)benzamide
CID 103908515

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-bromo-5-fluorobenzoate?
The IUPAC name of 2-methylpropyl 3-bromo-5-fluorobenzoate (CID 142440915) is 2-methylpropyl 3-bromo-5-fluorobenzoate.
What is the SMILES notation for 2-methylpropyl 3-bromo-5-fluorobenzoate?
The canonical SMILES for 2-methylpropyl 3-bromo-5-fluorobenzoate is CC(C)COC(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of 2-methylpropyl 3-bromo-5-fluorobenzoate?
The InChIKey is GTTJDMKFYRKVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2/c1-7(2)6-15-11(14)8-3-9(12)5-10(13)4-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-methylpropyl 3-bromo-5-fluorobenzoate?
2-methylpropyl 3-bromo-5-fluorobenzoate has a molecular weight of 275.12 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-bromo-5-fluorobenzoate is sourced from PubChem (CID 142440915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).