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

C11H7F3INO3 — CID 134643383

IUPACethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)(F)F)cc(C#N)c1I
InChIInChI=1S/C11H7F3INO3/c1-2-18-10(17)8-4-7(19-11(12,13)14)3-6(5-16)9(8)15/h3-4H,2H2,1H3
InChIKeyVSOVDBVKCDNPKS-UHFFFAOYSA-N
MW385.08 g/mol
LogP3.24
Rot. Bonds3

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

ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate (PubChem CID 134643383) has the molecular formula C11H7F3INO3 and a molecular weight of 385.08 g/mol. Its IUPAC name is ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate
PubChem CID134643383
Molecular FormulaC11H7F3INO3
Molecular Weight385.08 g/mol
Exact Mass384.94
IUPAC Nameethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)(F)F)cc(C#N)c1I
InChIInChI=1S/C11H7F3INO3/c1-2-18-10(17)8-4-7(19-11(12,13)14)3-6(5-16)9(8)15/h3-4H,2H2,1H3
InChIKeyVSOVDBVKCDNPKS-UHFFFAOYSA-N
XLogP3.24
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.08
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011
ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate
CID 134644846
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134644581
ethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134642165
ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate
CID 134651088
ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134643367
ethyl 5-chloro-2-cyano-4-(trifluoromethoxy)benzoate
CID 134651094
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660
ethyl 2-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651248
ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate
CID 134650767
ethyl 2-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate (CID 134643383) is ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate is CCOC(=O)c1cc(OC(F)(F)F)cc(C#N)c1I.
What is the InChIKey of ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate?
The InChIKey is VSOVDBVKCDNPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3INO3/c1-2-18-10(17)8-4-7(19-11(12,13)14)3-6(5-16)9(8)15/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate?
ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate has a molecular weight of 385.08 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134643383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).