2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate

C13H16BrFO2 — CID 135067678

IUPAC2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate
SMILESCC(C)(F)CC(=O)OCCc1ccccc1Br
InChIInChI=1S/C13H16BrFO2/c1-13(2,15)9-12(16)17-8-7-10-5-3-4-6-11(10)14/h3-6H,7-9H2,1-2H3
InChIKeyCQCOCSVROCWELI-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.67
Rot. Bonds5

About 2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate

2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate (PubChem CID 135067678) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate.

Molecular Properties

Compound Name2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate
PubChem CID135067678
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate
SMILESCC(C)(F)CC(=O)OCCc1ccccc1Br
InChIInChI=1S/C13H16BrFO2/c1-13(2,15)9-12(16)17-8-7-10-5-3-4-6-11(10)14/h3-6H,7-9H2,1-2H3
InChIKeyCQCOCSVROCWELI-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenylethyl 2-(2-bromophenyl)acetate
CID 141456939
4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate
CID 91727956
(2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 23518844
1-bromo-2-(2,2-difluoropropyl)benzene
CID 84698254
1-bromo-2-(2-methoxyethyl)benzene
CID 5151997
tert-butyl 2-[3-(2-bromophenyl)propoxy]acetate
CID 118947551
[2-(2-bromophenyl)acetyl] propanoate
CID 90987383
2-[2-(bromomethyl)phenyl]ethyl propanoate
CID 174385398
1-(2-bromophenyl)-3,3-dimethylbutan-2-one
CID 59617524
3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042497
ethyl 5-(2-bromophenyl)-3-oxopentanoate
CID 66856925
diethyl 2-bromo-2-[(2-bromophenyl)methyl]propanedioate
CID 175600018

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate?
The IUPAC name of 2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate (CID 135067678) is 2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate.
What is the SMILES notation for 2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate?
The canonical SMILES for 2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate is CC(C)(F)CC(=O)OCCc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate?
The InChIKey is CQCOCSVROCWELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-13(2,15)9-12(16)17-8-7-10-5-3-4-6-11(10)14/h3-6H,7-9H2,1-2H3.
What are the key properties of 2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate?
2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate has a molecular weight of 303.17 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate is sourced from PubChem (CID 135067678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).