ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate

C11H7BrF3NO3 — CID 134650513

IUPACethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(C#N)cc(Br)c1OC(F)(F)F
InChIInChI=1S/C11H7BrF3NO3/c1-2-18-10(17)7-3-6(5-16)4-8(12)9(7)19-11(13,14)15/h3-4H,2H2,1H3
InChIKeySQKJTCQJOAYQJU-UHFFFAOYSA-N
MW338.08 g/mol
LogP3.40
Rot. Bonds3

About ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate

ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate (PubChem CID 134650513) has the molecular formula C11H7BrF3NO3 and a molecular weight of 338.08 g/mol. Its IUPAC name is ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate
PubChem CID134650513
Molecular FormulaC11H7BrF3NO3
Molecular Weight338.08 g/mol
Exact Mass336.96
IUPAC Nameethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(C#N)cc(Br)c1OC(F)(F)F
InChIInChI=1S/C11H7BrF3NO3/c1-2-18-10(17)7-3-6(5-16)4-8(12)9(7)19-11(13,14)15/h3-4H,2H2,1H3
InChIKeySQKJTCQJOAYQJU-UHFFFAOYSA-N
XLogP3.40
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.08
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-cyano-3-methyl-2-(trifluoromethoxy)benzoate
CID 134649679
ethyl 3-bromo-5-cyano-2-nitrobenzoate
CID 134650501
ethyl 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate
CID 134642801
ethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate
CID 134650780
ethyl 3-cyano-4-methyl-2-(trifluoromethoxy)benzoate
CID 134633042
ethyl 2-bromo-4-cyano-6-methylbenzoate
CID 131571925
ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate
CID 134650580
ethyl 3-cyano-4-fluoro-2-(trifluoromethoxy)benzoate
CID 134641544
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011
methyl 5-cyano-3-sulfanyl-2-(trifluoromethoxy)benzoate
CID 134647673
ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate
CID 134642160

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate (CID 134650513) is ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate is CCOC(=O)c1cc(C#N)cc(Br)c1OC(F)(F)F.
What is the InChIKey of ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate?
The InChIKey is SQKJTCQJOAYQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO3/c1-2-18-10(17)7-3-6(5-16)4-8(12)9(7)19-11(13,14)15/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate?
ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate has a molecular weight of 338.08 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134650513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).