ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate

C12H13BrF2O2 — CID 142867184

IUPACethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate
SMILESCCOC(=O)CCC(F)c1ccc(Br)cc1F
InChIInChI=1S/C12H13BrF2O2/c1-2-17-12(16)6-5-10(14)9-4-3-8(13)7-11(9)15/h3-4,7,10H,2,5-6H2,1H3
InChIKeyORXMXVKGTPQSAL-UHFFFAOYSA-N
MW307.13 g/mol
LogP3.94
Rot. Bonds5

About ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate

ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate (PubChem CID 142867184) has the molecular formula C12H13BrF2O2 and a molecular weight of 307.13 g/mol. Its IUPAC name is ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate
PubChem CID142867184
Molecular FormulaC12H13BrF2O2
Molecular Weight307.13 g/mol
Exact Mass306.01
IUPAC Nameethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate
SMILESCCOC(=O)CCC(F)c1ccc(Br)cc1F
InChIInChI=1S/C12H13BrF2O2/c1-2-17-12(16)6-5-10(14)9-4-3-8(13)7-11(9)15/h3-4,7,10H,2,5-6H2,1H3
InChIKeyORXMXVKGTPQSAL-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate
CID 171246056
ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 70316429
ethyl 4-amino-4-(2,5-dibromophenyl)butanoate
CID 54927613
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
ethyl 3-(4-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62399012
ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 33142715
ethyl 4-(5-bromo-2-fluoroanilino)-4-oxobutanoate
CID 63938681
ethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate
CID 58995700
ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate
CID 79735551
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402
ethyl 4-amino-4-(4-bromophenyl)butanoate
CID 60861000
1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one
CID 83224979

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate?
The IUPAC name of ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate (CID 142867184) is ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate.
What is the SMILES notation for ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate?
The canonical SMILES for ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate is CCOC(=O)CCC(F)c1ccc(Br)cc1F.
What is the InChIKey of ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate?
The InChIKey is ORXMXVKGTPQSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O2/c1-2-17-12(16)6-5-10(14)9-4-3-8(13)7-11(9)15/h3-4,7,10H,2,5-6H2,1H3.
What are the key properties of ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate?
ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate has a molecular weight of 307.13 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate is sourced from PubChem (CID 142867184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).