ethyl 3-(4-bromophenyl)-3-fluorobutanoate

C12H14BrFO2 — CID 146012954

IUPACethyl 3-(4-bromophenyl)-3-fluorobutanoate
SMILESCCOC(=O)CC(C)(F)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrFO2/c1-3-16-11(15)8-12(2,14)9-4-6-10(13)7-5-9/h4-7H,3,8H2,1-2H3
InChIKeyWSLCTLCIAUJJFG-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.59
Rot. Bonds4

About ethyl 3-(4-bromophenyl)-3-fluorobutanoate

ethyl 3-(4-bromophenyl)-3-fluorobutanoate (PubChem CID 146012954) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-3-fluorobutanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-3-fluorobutanoate
PubChem CID146012954
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Nameethyl 3-(4-bromophenyl)-3-fluorobutanoate
SMILESCCOC(=O)CC(C)(F)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrFO2/c1-3-16-11(15)8-12(2,14)9-4-6-10(13)7-5-9/h4-7H,3,8H2,1-2H3
InChIKeyWSLCTLCIAUJJFG-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate
CID 22718779
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl 3-(4-bromophenyl)-3-(dimethylamino)pentanoate
CID 64539878
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
ethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate
CID 142629518
diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
CID 170992989
ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate
CID 94893895
ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62396402
ethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
CID 137362955
ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate
CID 102053892

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-3-fluorobutanoate?
The IUPAC name of ethyl 3-(4-bromophenyl)-3-fluorobutanoate (CID 146012954) is ethyl 3-(4-bromophenyl)-3-fluorobutanoate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-3-fluorobutanoate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-3-fluorobutanoate is CCOC(=O)CC(C)(F)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-(4-bromophenyl)-3-fluorobutanoate?
The InChIKey is WSLCTLCIAUJJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-3-16-11(15)8-12(2,14)9-4-6-10(13)7-5-9/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 3-(4-bromophenyl)-3-fluorobutanoate?
ethyl 3-(4-bromophenyl)-3-fluorobutanoate has a molecular weight of 289.14 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-3-fluorobutanoate is sourced from PubChem (CID 146012954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).