ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate

C12H9BrF3NO3 — CID 134650767

IUPACethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(C#N)c(CBr)cc1OC(F)(F)F
InChIInChI=1S/C12H9BrF3NO3/c1-2-19-11(18)9-3-8(6-17)7(5-13)4-10(9)20-12(14,15)16/h3-4H,2,5H2,1H3
InChIKeyLMVDARIKQPNHCN-UHFFFAOYSA-N
MW352.11 g/mol
LogP3.53
Rot. Bonds4

About ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate

ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate (PubChem CID 134650767) has the molecular formula C12H9BrF3NO3 and a molecular weight of 352.11 g/mol. Its IUPAC name is ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate
PubChem CID134650767
Molecular FormulaC12H9BrF3NO3
Molecular Weight352.11 g/mol
Exact Mass350.97
IUPAC Nameethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(C#N)c(CBr)cc1OC(F)(F)F
InChIInChI=1S/C12H9BrF3NO3/c1-2-19-11(18)9-3-8(6-17)7(5-13)4-10(9)20-12(14,15)16/h3-4H,2,5H2,1H3
InChIKeyLMVDARIKQPNHCN-UHFFFAOYSA-N
XLogP3.53
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.11
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660
ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134643367
ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134644581
ethyl 2-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651248
ethyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134614242
ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate
CID 134651088
ethyl 5-chloro-2-cyano-4-(trifluoromethoxy)benzoate
CID 134651094
ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate
CID 134650646
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011
ethyl 5-bromo-4-(bromomethyl)-2-cyanobenzoate
CID 131469687
ethyl 2-[2-(bromomethyl)-6-cyano-4-(trifluoromethoxy)phenyl]acetate
CID 134652987

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate (CID 134650767) is ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate is CCOC(=O)c1cc(C#N)c(CBr)cc1OC(F)(F)F.
What is the InChIKey of ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate?
The InChIKey is LMVDARIKQPNHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO3/c1-2-19-11(18)9-3-8(6-17)7(5-13)4-10(9)20-12(14,15)16/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate?
ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate has a molecular weight of 352.11 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134650767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).