methyl 2-(4-bromo-2-cyclopropyl-3-fluorophenyl)acetate

C12H12BrFO2 — CID 167079672

IUPACmethyl 2-(4-bromo-2-cyclopropyl-3-fluorophenyl)acetate
SMILESCOC(=O)Cc1ccc(Br)c(F)c1C1CC1
InChIInChI=1S/C12H12BrFO2/c1-16-10(15)6-8-4-5-9(13)12(14)11(8)7-2-3-7/h4-5,7H,2-3,6H2,1H3
InChIKeyTZZUOMJSZLRSIA-UHFFFAOYSA-N
MW287.13 g/mol
LogP3.18
Rot. Bonds3

About methyl 2-(4-bromo-2-cyclopropyl-3-fluorophenyl)acetate

methyl 2-(4-bromo-2-cyclopropyl-3-fluorophenyl)acetate (PubChem CID 167079672) has the molecular formula C12H12BrFO2 and a molecular weight of 287.13 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-cyclopropyl-3-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-cyclopropyl-3-fluorophenyl)acetate
PubChem CID167079672
Molecular FormulaC12H12BrFO2
Molecular Weight287.13 g/mol
Exact Mass286.00
IUPAC Namemethyl 2-(4-bromo-2-cyclopropyl-3-fluorophenyl)acetate
SMILESCOC(=O)Cc1ccc(Br)c(F)c1C1CC1
InChIInChI=1S/C12H12BrFO2/c1-16-10(15)6-8-4-5-9(13)12(14)11(8)7-2-3-7/h4-5,7H,2-3,6H2,1H3
InChIKeyTZZUOMJSZLRSIA-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(3-bromo-2,4-difluorophenyl)acetate
CID 131171218
methyl 2-(3-bromo-2-fluoro-6-hydroxyphenyl)acetate
CID 131117804
methyl 2-(3-bromo-2-fluoro-4-methylphenyl)acetate
CID 171015076
methyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate
CID 171027468
methyl 2-(3-bromo-6-fluoro-2-methylphenyl)acetate
CID 131455080
methyl 3-(2-cyclopropyl-4-fluoro-3-methoxyphenyl)propanoate
CID 140666165
methyl 2-(4-chloro-2-cyclopropylphenyl)acetate
CID 174254257
methyl 2-[5-bromo-6-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 134683882
methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate
CID 121228008
methyl 2-(3-bromo-2,6-dimethylphenyl)acetate
CID 67498507
methyl 2-(3,4-dibromo-2-nitrophenyl)acetate
CID 171022761
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-cyclopropyl-3-fluorophenyl)acetate?
The IUPAC name of methyl 2-(4-bromo-2-cyclopropyl-3-fluorophenyl)acetate (CID 167079672) is methyl 2-(4-bromo-2-cyclopropyl-3-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-(4-bromo-2-cyclopropyl-3-fluorophenyl)acetate?
The canonical SMILES for methyl 2-(4-bromo-2-cyclopropyl-3-fluorophenyl)acetate is COC(=O)Cc1ccc(Br)c(F)c1C1CC1.
What is the InChIKey of methyl 2-(4-bromo-2-cyclopropyl-3-fluorophenyl)acetate?
The InChIKey is TZZUOMJSZLRSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO2/c1-16-10(15)6-8-4-5-9(13)12(14)11(8)7-2-3-7/h4-5,7H,2-3,6H2,1H3.
What are the key properties of methyl 2-(4-bromo-2-cyclopropyl-3-fluorophenyl)acetate?
methyl 2-(4-bromo-2-cyclopropyl-3-fluorophenyl)acetate has a molecular weight of 287.13 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-cyclopropyl-3-fluorophenyl)acetate is sourced from PubChem (CID 167079672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).