methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate

C10H5BrF3NO3 — CID 134645809

IUPACmethyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(F)(F)F)c(Br)c1C#N
InChIInChI=1S/C10H5BrF3NO3/c1-17-9(16)5-2-3-7(18-10(12,13)14)8(11)6(5)4-15/h2-3H,1H3
InChIKeyJQRHEZQHAQCFQZ-UHFFFAOYSA-N
MW324.05 g/mol
LogP3.01
Rot. Bonds2

About methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate

methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate (PubChem CID 134645809) has the molecular formula C10H5BrF3NO3 and a molecular weight of 324.05 g/mol. Its IUPAC name is methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate
PubChem CID134645809
Molecular FormulaC10H5BrF3NO3
Molecular Weight324.05 g/mol
Exact Mass322.94
IUPAC Namemethyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(F)(F)F)c(Br)c1C#N
InChIInChI=1S/C10H5BrF3NO3/c1-17-9(16)5-2-3-7(18-10(12,13)14)8(11)6(5)4-15/h2-3H,1H3
InChIKeyJQRHEZQHAQCFQZ-UHFFFAOYSA-N
XLogP3.01
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.05
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyano-4-(trifluoromethoxy)-3-(trifluoromethylsulfanyl)benzoate
CID 134648205
methyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648154
methyl 2-cyano-3-nitro-4-(trifluoromethoxy)benzoate
CID 134648067
methyl 2-bromo-5-cyano-3-(trifluoromethoxy)benzoate
CID 134645807
methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate
CID 134648088
methyl 3-bromo-4-chloro-2-cyanobenzoate
CID 130621239
methyl 2-cyano-3-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)benzoate
CID 134648163
methyl 3-bromo-2-cyano-4-formylbenzoate
CID 131497506
2-bromo-6-fluoro-3-(trifluoromethoxy)benzonitrile
CID 166638347
ethyl 2-[3-bromo-2-cyano-4-(trifluoromethoxy)phenyl]acetate
CID 134652711
methyl 2-cyano-4-hydroxy-3-(trifluoromethylsulfanyl)benzoate
CID 134647637
methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134647582

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate (CID 134645809) is methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate is COC(=O)c1ccc(OC(F)(F)F)c(Br)c1C#N.
What is the InChIKey of methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate?
The InChIKey is JQRHEZQHAQCFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3NO3/c1-17-9(16)5-2-3-7(18-10(12,13)14)8(11)6(5)4-15/h2-3H,1H3.
What are the key properties of methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate?
methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate has a molecular weight of 324.05 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134645809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).