ethyl 3-formyl-5-(trifluoromethoxy)benzoate

C11H9F3O4 — CID 164892904

IUPACethyl 3-formyl-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(C=O)cc(OC(F)(F)F)c1
InChIInChI=1S/C11H9F3O4/c1-2-17-10(16)8-3-7(6-15)4-9(5-8)18-11(12,13)14/h3-6H,2H2,1H3
InChIKeySNLPWDRAIBIXPO-UHFFFAOYSA-N
MW262.18 g/mol
LogP2.57
Rot. Bonds4

About ethyl 3-formyl-5-(trifluoromethoxy)benzoate

ethyl 3-formyl-5-(trifluoromethoxy)benzoate (PubChem CID 164892904) has the molecular formula C11H9F3O4 and a molecular weight of 262.18 g/mol. Its IUPAC name is ethyl 3-formyl-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-formyl-5-(trifluoromethoxy)benzoate
PubChem CID164892904
Molecular FormulaC11H9F3O4
Molecular Weight262.18 g/mol
Exact Mass262.05
IUPAC Nameethyl 3-formyl-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(C=O)cc(OC(F)(F)F)c1
InChIInChI=1S/C11H9F3O4/c1-2-17-10(16)8-3-7(6-15)4-9(5-8)18-11(12,13)14/h3-6H,2H2,1H3
InChIKeySNLPWDRAIBIXPO-UHFFFAOYSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-formyl-5-(trifluoromethoxy)benzoic acid
CID 154727146
ethyl 3-methoxy-5-(trifluoromethoxy)benzoate
CID 164894988
ethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate
CID 170797043
[3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid
CID 164894989
ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate
CID 134644307
ethyl 3,5-difluoro-4-(trifluoromethoxy)benzoate
CID 171065916
ethyl 3-formyl-5-(3-oxopropyl)benzoate
CID 134642858
ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate
CID 134654296
ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011
3-(2-hydroxyethyl)-5-(trifluoromethoxy)benzaldehyde
CID 164915264
ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
CID 134645461
ethyl 3-formyl-5-(4-methyl-1,3-dioxetan-2-yl)benzoate
CID 87996720

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-5-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 3-formyl-5-(trifluoromethoxy)benzoate (CID 164892904) is ethyl 3-formyl-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 3-formyl-5-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 3-formyl-5-(trifluoromethoxy)benzoate is CCOC(=O)c1cc(C=O)cc(OC(F)(F)F)c1.
What is the InChIKey of ethyl 3-formyl-5-(trifluoromethoxy)benzoate?
The InChIKey is SNLPWDRAIBIXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O4/c1-2-17-10(16)8-3-7(6-15)4-9(5-8)18-11(12,13)14/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-formyl-5-(trifluoromethoxy)benzoate?
ethyl 3-formyl-5-(trifluoromethoxy)benzoate has a molecular weight of 262.18 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 164892904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).