methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate

C12H14BrFO2 — CID 117275044

IUPACmethyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H14BrFO2/c1-12(2,11(15)16-3)7-8-4-5-10(14)9(13)6-8/h4-6H,7H2,1-3H3
InChIKeyQABPZFWHJDBYHI-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.33
Rot. Bonds3

About methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate

methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate (PubChem CID 117275044) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate
PubChem CID117275044
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Namemethyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H14BrFO2/c1-12(2,11(15)16-3)7-8-4-5-10(14)9(13)6-8/h4-6H,7H2,1-3H3
InChIKeyQABPZFWHJDBYHI-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(3-bromo-4-fluorophenyl)-2-methylpropanoate
CID 105426665
methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate
CID 122582153
methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
CID 19957512
3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal
CID 130631347
methyl 3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
CID 67520417
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 66036830
2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid
CID 103974156
1-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)-2-methylpropan-2-amine
CID 63273009
methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate
CID 79624702
tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate
CID 78994243
1-(3-bromo-4-fluorophenyl)-3-methoxyhexan-2-one
CID 116708070

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate (CID 117275044) is methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1ccc(F)c(Br)c1.
What is the InChIKey of methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate?
The InChIKey is QABPZFWHJDBYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-12(2,11(15)16-3)7-8-4-5-10(14)9(13)6-8/h4-6H,7H2,1-3H3.
What are the key properties of methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate?
methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate has a molecular weight of 289.14 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 117275044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).