methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate

C10H5F3INO2 — CID 134647756

IUPACmethyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(I)cc1C#N
InChIInChI=1S/C10H5F3INO2/c1-17-9(16)6-3-7(10(11,12)13)8(14)2-5(6)4-15/h2-3H,1H3
InChIKeyBPXZMVGSTGKYQH-UHFFFAOYSA-N
MW355.05 g/mol
LogP2.97
Rot. Bonds1

About methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate

methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate (PubChem CID 134647756) has the molecular formula C10H5F3INO2 and a molecular weight of 355.05 g/mol. Its IUPAC name is methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
PubChem CID134647756
Molecular FormulaC10H5F3INO2
Molecular Weight355.05 g/mol
Exact Mass354.93
IUPAC Namemethyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(I)cc1C#N
InChIInChI=1S/C10H5F3INO2/c1-17-9(16)6-3-7(10(11,12)13)8(14)2-5(6)4-15/h2-3H,1H3
InChIKeyBPXZMVGSTGKYQH-UHFFFAOYSA-N
XLogP2.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.05
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163
methyl 5-bromo-2-cyano-4-iodobenzoate
CID 121227852
2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile
CID 171025067
methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate
CID 134646488
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198
methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate
CID 134647548
methyl 2-(chloromethyl)-5-cyano-4-(trifluoromethyl)benzoate
CID 134646434
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065
methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate
CID 134647965
methyl 5-(aminomethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134645755

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate (CID 134647756) is methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)c(I)cc1C#N.
What is the InChIKey of methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate?
The InChIKey is BPXZMVGSTGKYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3INO2/c1-17-9(16)6-3-7(10(11,12)13)8(14)2-5(6)4-15/h2-3H,1H3.
What are the key properties of methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate?
methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate has a molecular weight of 355.05 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134647756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).