methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate

C10H5F3INO3 — CID 134649634

IUPACmethyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(C#N)c(I)c(OC(F)(F)F)c1
InChIInChI=1S/C10H5F3INO3/c1-17-9(16)5-2-6(4-15)8(14)7(3-5)18-10(11,12)13/h2-3H,1H3
InChIKeyNWAMUTFDMITJQE-UHFFFAOYSA-N
MW371.05 g/mol
LogP2.85
Rot. Bonds2

About methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate

methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate (PubChem CID 134649634) has the molecular formula C10H5F3INO3 and a molecular weight of 371.05 g/mol. Its IUPAC name is methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate
PubChem CID134649634
Molecular FormulaC10H5F3INO3
Molecular Weight371.05 g/mol
Exact Mass370.93
IUPAC Namemethyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(C#N)c(I)c(OC(F)(F)F)c1
InChIInChI=1S/C10H5F3INO3/c1-17-9(16)5-2-6(4-15)8(14)7(3-5)18-10(11,12)13/h2-3H,1H3
InChIKeyNWAMUTFDMITJQE-UHFFFAOYSA-N
XLogP2.85
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.05
LogP ≤ 52.85
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

methyl 3-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134647597
methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate
CID 134647699
methyl 3-cyano-5-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134647942
methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646205
methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate
CID 134648293
methyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate
CID 134646252
methyl 2-cyano-4-methoxy-6-(trifluoromethoxy)benzoate
CID 134647926
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198
4-cyano-3-(trifluoromethoxy)benzoyl chloride
CID 171028559
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate
CID 134645665
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate (CID 134649634) is methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate is COC(=O)c1cc(C#N)c(I)c(OC(F)(F)F)c1.
What is the InChIKey of methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate?
The InChIKey is NWAMUTFDMITJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3INO3/c1-17-9(16)5-2-6(4-15)8(14)7(3-5)18-10(11,12)13/h2-3H,1H3.
What are the key properties of methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate?
methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate has a molecular weight of 371.05 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134649634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).