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

C13H16BrFO2 — CID 117047713

IUPACethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)(CC)c1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFO2/c1-4-13(3,12(16)17-5-2)10-7-6-9(14)8-11(10)15/h6-8H,4-5H2,1-3H3
InChIKeyOJVDRUFAMQQFBV-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.82
Rot. Bonds4

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

ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate (PubChem CID 117047713) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate
PubChem CID117047713
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Nameethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)(CC)c1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFO2/c1-4-13(3,12(16)17-5-2)10-7-6-9(14)8-11(10)15/h6-8H,4-5H2,1-3H3
InChIKeyOJVDRUFAMQQFBV-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 82973567
ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049865
ethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate
CID 117049885
ethyl 3-(4-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62399012
ethyl 4-(4-bromo-2-fluorophenyl)-3,4,4-trifluorobutanoate
CID 58995700
methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate
CID 82973423
ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049641
4-amino-3-(4-bromo-2-fluorophenyl)-3-methylbutanoic acid
CID 82972862
ethyl 3-(2,4-difluorophenyl)-3-hydroxybutanoate
CID 55071402
ethyl (2R)-2-(5-bromo-2-fluorophenyl)-3-(tert-butyldiazenyl)-2-hydroxypropanoate
CID 66552763
methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate
CID 82972914
ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate
CID 117047913

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate?
The IUPAC name of ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate (CID 117047713) is ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate.
What is the SMILES notation for ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate?
The canonical SMILES for ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate is CCOC(=O)C(C)(CC)c1ccc(Br)cc1F.
What is the InChIKey of ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate?
The InChIKey is OJVDRUFAMQQFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-4-13(3,12(16)17-5-2)10-7-6-9(14)8-11(10)15/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate?
ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate has a molecular weight of 303.17 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate is sourced from PubChem (CID 117047713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).