methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate

C11H7BrF3NO2 — CID 134634220

IUPACmethyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(C#N)cc(C(F)(F)F)c1Br
InChIInChI=1S/C11H7BrF3NO2/c1-18-9(17)4-7-2-6(5-16)3-8(10(7)12)11(13,14)15/h2-3H,4H2,1H3
InChIKeyANIIMRSXSOKHGO-UHFFFAOYSA-N
MW322.08 g/mol
LogP3.06
Rot. Bonds2

About methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate

methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate (PubChem CID 134634220) has the molecular formula C11H7BrF3NO2 and a molecular weight of 322.08 g/mol. Its IUPAC name is methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate
PubChem CID134634220
Molecular FormulaC11H7BrF3NO2
Molecular Weight322.08 g/mol
Exact Mass320.96
IUPAC Namemethyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(C#N)cc(C(F)(F)F)c1Br
InChIInChI=1S/C11H7BrF3NO2/c1-18-9(17)4-7-2-6(5-16)3-8(10(7)12)11(13,14)15/h2-3H,4H2,1H3
InChIKeyANIIMRSXSOKHGO-UHFFFAOYSA-N
XLogP3.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.08
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-bromo-5-cyano-3-(hydroxymethyl)phenyl]acetate
CID 134638894
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603
methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate
CID 165344465
3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile
CID 171003925
methyl 2-(5-cyano-2,3-diethylphenyl)acetate
CID 134613444
2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid
CID 134629969
methyl 2-[3-(aminomethyl)-5-cyano-2-(trifluoromethoxy)phenyl]acetate
CID 134634854
methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 171029913
methyl 2-[6-cyano-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097360
ethyl 2-[2-(aminomethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134655045
methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate
CID 171030003
methyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097941

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate (CID 134634220) is methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate is COC(=O)Cc1cc(C#N)cc(C(F)(F)F)c1Br.
What is the InChIKey of methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate?
The InChIKey is ANIIMRSXSOKHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO2/c1-18-9(17)4-7-2-6(5-16)3-8(10(7)12)11(13,14)15/h2-3H,4H2,1H3.
What are the key properties of methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate?
methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate has a molecular weight of 322.08 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134634220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).