methyl 4-(4-bromo-2-fluorophenoxy)butanoate

C11H12BrFO3 — CID 43378172

IUPACmethyl 4-(4-bromo-2-fluorophenoxy)butanoate
SMILESCOC(=O)CCCOc1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFO3/c1-15-11(14)3-2-6-16-10-5-4-8(12)7-9(10)13/h4-5,7H,2-3,6H2,1H3
InChIKeyQZJFQHBBSKMCFF-UHFFFAOYSA-N
MW291.12 g/mol
LogP2.92
Rot. Bonds5

About methyl 4-(4-bromo-2-fluorophenoxy)butanoate

methyl 4-(4-bromo-2-fluorophenoxy)butanoate (PubChem CID 43378172) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is methyl 4-(4-bromo-2-fluorophenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-2-fluorophenoxy)butanoate
PubChem CID43378172
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Namemethyl 4-(4-bromo-2-fluorophenoxy)butanoate
SMILESCOC(=O)CCCOc1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFO3/c1-15-11(14)3-2-6-16-10-5-4-8(12)7-9(10)13/h4-5,7H,2-3,6H2,1H3
InChIKeyQZJFQHBBSKMCFF-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226
methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
CID 146010769
methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate
CID 63057679
methyl 3-(2-acetyl-4-bromophenoxy)propanoate
CID 63949521
methyl 3-(5-bromo-2-methylphenoxy)propanoate
CID 107283195
N-[2-(4-bromo-2-fluorophenoxy)ethyl]-2-methoxyethanamine
CID 62598740
methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate
CID 63050299
5-(4-bromo-2-fluorophenoxy)-N'-hydroxypentanimidamide
CID 54965707
methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 108808770
methyl 4-(2,4,6-tribromophenoxy)butanoate
CID 43378196
methyl 4-(2-fluoro-3-methylphenoxy)butanoate
CID 103988294
2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol
CID 167809152

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-2-fluorophenoxy)butanoate?
The IUPAC name of methyl 4-(4-bromo-2-fluorophenoxy)butanoate (CID 43378172) is methyl 4-(4-bromo-2-fluorophenoxy)butanoate.
What is the SMILES notation for methyl 4-(4-bromo-2-fluorophenoxy)butanoate?
The canonical SMILES for methyl 4-(4-bromo-2-fluorophenoxy)butanoate is COC(=O)CCCOc1ccc(Br)cc1F.
What is the InChIKey of methyl 4-(4-bromo-2-fluorophenoxy)butanoate?
The InChIKey is QZJFQHBBSKMCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-15-11(14)3-2-6-16-10-5-4-8(12)7-9(10)13/h4-5,7H,2-3,6H2,1H3.
What are the key properties of methyl 4-(4-bromo-2-fluorophenoxy)butanoate?
methyl 4-(4-bromo-2-fluorophenoxy)butanoate has a molecular weight of 291.12 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-2-fluorophenoxy)butanoate is sourced from PubChem (CID 43378172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).