ethyl 2-(3-bromo-2-fluorophenyl)butanoate

C12H14BrFO2 — CID 106646487

IUPACethyl 2-(3-bromo-2-fluorophenyl)butanoate
SMILESCCOC(=O)C(CC)c1cccc(Br)c1F
InChIInChI=1S/C12H14BrFO2/c1-3-8(12(15)16-4-2)9-6-5-7-10(13)11(9)14/h5-8H,3-4H2,1-2H3
InChIKeyKYJLYIRHVCXNBO-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.64
Rot. Bonds4

About ethyl 2-(3-bromo-2-fluorophenyl)butanoate

ethyl 2-(3-bromo-2-fluorophenyl)butanoate (PubChem CID 106646487) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is ethyl 2-(3-bromo-2-fluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-2-fluorophenyl)butanoate
PubChem CID106646487
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Nameethyl 2-(3-bromo-2-fluorophenyl)butanoate
SMILESCCOC(=O)C(CC)c1cccc(Br)c1F
InChIInChI=1S/C12H14BrFO2/c1-3-8(12(15)16-4-2)9-6-5-7-10(13)11(9)14/h5-8H,3-4H2,1-2H3
InChIKeyKYJLYIRHVCXNBO-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(2-aminophenyl)butanoate
CID 106988097
(1R)-1-(3-bromo-2-fluorophenyl)propan-1-amine
CID 131190372
(1R)-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-amine
CID 130797873
ethyl 2-(2-amino-3-chlorophenyl)butanoate
CID 106988100
methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride
CID 171240901
(1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol
CID 130785366
ethyl 2-(2,3-dibromophenyl)propanoate
CID 141245213
methyl 2-(3-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 106644466
1-(3-bromo-2-fluorophenyl)butan-1-amine
CID 103692974
diethyl 2-(2,3-difluorophenyl)propanedioate
CID 63990453
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245544
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-2-fluorophenyl)butanoate?
The IUPAC name of ethyl 2-(3-bromo-2-fluorophenyl)butanoate (CID 106646487) is ethyl 2-(3-bromo-2-fluorophenyl)butanoate.
What is the SMILES notation for ethyl 2-(3-bromo-2-fluorophenyl)butanoate?
The canonical SMILES for ethyl 2-(3-bromo-2-fluorophenyl)butanoate is CCOC(=O)C(CC)c1cccc(Br)c1F.
What is the InChIKey of ethyl 2-(3-bromo-2-fluorophenyl)butanoate?
The InChIKey is KYJLYIRHVCXNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-3-8(12(15)16-4-2)9-6-5-7-10(13)11(9)14/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-2-fluorophenyl)butanoate?
ethyl 2-(3-bromo-2-fluorophenyl)butanoate has a molecular weight of 289.14 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-2-fluorophenyl)butanoate is sourced from PubChem (CID 106646487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).