methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate

C10H5BrF3NO3 — CID 134649517

IUPACmethyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(Br)ccc(C#N)c1OC(F)(F)F
InChIInChI=1S/C10H5BrF3NO3/c1-17-9(16)7-6(11)3-2-5(4-15)8(7)18-10(12,13)14/h2-3H,1H3
InChIKeyBXFPLCUCXHBNDS-UHFFFAOYSA-N
MW324.05 g/mol
LogP3.01
Rot. Bonds2

About methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate

methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate (PubChem CID 134649517) has the molecular formula C10H5BrF3NO3 and a molecular weight of 324.05 g/mol. Its IUPAC name is methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
PubChem CID134649517
Molecular FormulaC10H5BrF3NO3
Molecular Weight324.05 g/mol
Exact Mass322.94
IUPAC Namemethyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(Br)ccc(C#N)c1OC(F)(F)F
InChIInChI=1S/C10H5BrF3NO3/c1-17-9(16)7-6(11)3-2-5(4-15)8(7)18-10(12,13)14/h2-3H,1H3
InChIKeyBXFPLCUCXHBNDS-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 3-cyano-6-formyl-2-(trifluoromethoxy)benzoate
CID 134647371
methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate
CID 134647530
methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate
CID 134647943
methyl 2-amino-6-bromo-3-cyanobenzoate
CID 171023287
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662
methyl 2-bromo-6-cyanobenzoate
CID 91882284
methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134647038
methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate
CID 134613349
3-acetyl-4-bromo-2-methoxybenzonitrile
CID 171005396
methyl 2-cyano-4-methoxy-6-(trifluoromethoxy)benzoate
CID 134647926
methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134645635
methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate
CID 134648232

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate (CID 134649517) is methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate is COC(=O)c1c(Br)ccc(C#N)c1OC(F)(F)F.
What is the InChIKey of methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate?
The InChIKey is BXFPLCUCXHBNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3NO3/c1-17-9(16)7-6(11)3-2-5(4-15)8(7)18-10(12,13)14/h2-3H,1H3.
What are the key properties of methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate?
methyl 6-bromo-3-cyano-2-(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 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134649517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).