ethyl 2-acetyl-4-(4-bromophenyl)-4-fluorobutanoate

C14H16BrFO3 — CID 134861316

IUPACethyl 2-acetyl-4-(4-bromophenyl)-4-fluorobutanoate
SMILESCCOC(=O)C(CC(F)c1ccc(Br)cc1)C(C)=O
InChIInChI=1S/C14H16BrFO3/c1-3-19-14(18)12(9(2)17)8-13(16)10-4-6-11(15)7-5-10/h4-7,12-13H,3,8H2,1-2H3
InChIKeySQIXNAAJIQVQPV-UHFFFAOYSA-N
MW331.18 g/mol
LogP3.62
Rot. Bonds6

About ethyl 2-acetyl-4-(4-bromophenyl)-4-fluorobutanoate

ethyl 2-acetyl-4-(4-bromophenyl)-4-fluorobutanoate (PubChem CID 134861316) has the molecular formula C14H16BrFO3 and a molecular weight of 331.18 g/mol. Its IUPAC name is ethyl 2-acetyl-4-(4-bromophenyl)-4-fluorobutanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-4-(4-bromophenyl)-4-fluorobutanoate
PubChem CID134861316
Molecular FormulaC14H16BrFO3
Molecular Weight331.18 g/mol
Exact Mass330.03
IUPAC Nameethyl 2-acetyl-4-(4-bromophenyl)-4-fluorobutanoate
SMILESCCOC(=O)C(CC(F)c1ccc(Br)cc1)C(C)=O
InChIInChI=1S/C14H16BrFO3/c1-3-19-14(18)12(9(2)17)8-13(16)10-4-6-11(15)7-5-10/h4-7,12-13H,3,8H2,1-2H3
InChIKeySQIXNAAJIQVQPV-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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

Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl 3-(4-bromophenyl)-3-oxopropanoate
CID 2757149
Ethyl 2-(4-bromophenyl)acetate
CID 7020609
Ethyl 3-oxo-4-phenyl-2-(propan-2-yl)butanoate
CID 10490780
Ethyl 2-(4-bromophenyl)-2,2-difluoroacetate
CID 46220010
Methyl 3-(4-bromophenyl)propanoate
CID 11447883
Methyl 3-(4-bromophenyl)-3-oxopropanoate
CID 2757152
Ethyl 2-(2-fluorobenzyl)-3-oxobutanoate
CID 2758957
Methyl 2-(4-bromophenyl)propanoate
CID 11032083
1,3-Dimethyl 2-(4-bromophenyl)propanedioate
CID 21750597
Ethyl 2-(4-bromo-3-fluorophenyl)acetate
CID 71757032
Ethyl 3-(3-bromophenyl)-2-fluoro-3-oxopropanoate
CID 15893220

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-4-(4-bromophenyl)-4-fluorobutanoate?
The IUPAC name of ethyl 2-acetyl-4-(4-bromophenyl)-4-fluorobutanoate (CID 134861316) is ethyl 2-acetyl-4-(4-bromophenyl)-4-fluorobutanoate.
What is the SMILES notation for ethyl 2-acetyl-4-(4-bromophenyl)-4-fluorobutanoate?
The canonical SMILES for ethyl 2-acetyl-4-(4-bromophenyl)-4-fluorobutanoate is CCOC(=O)C(CC(F)c1ccc(Br)cc1)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-4-(4-bromophenyl)-4-fluorobutanoate?
The InChIKey is SQIXNAAJIQVQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO3/c1-3-19-14(18)12(9(2)17)8-13(16)10-4-6-11(15)7-5-10/h4-7,12-13H,3,8H2,1-2H3.
What are the key properties of ethyl 2-acetyl-4-(4-bromophenyl)-4-fluorobutanoate?
ethyl 2-acetyl-4-(4-bromophenyl)-4-fluorobutanoate has a molecular weight of 331.18 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-4-(4-bromophenyl)-4-fluorobutanoate is sourced from PubChem (CID 134861316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).