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

C10H5F3INO3 — CID 134647742

IUPACmethyl 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)cc(I)c1C#N
InChIInChI=1S/C10H5F3INO3/c1-17-9(16)6-2-5(18-10(11,12)13)3-8(14)7(6)4-15/h2-3H,1H3
InChIKeyXCDILPZOLVXVKL-UHFFFAOYSA-N
MW371.05 g/mol
LogP2.85
Rot. Bonds2

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

methyl 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate (PubChem CID 134647742) has the molecular formula C10H5F3INO3 and a molecular weight of 371.05 g/mol. Its IUPAC name is methyl 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate
PubChem CID134647742
Molecular FormulaC10H5F3INO3
Molecular Weight371.05 g/mol
Exact Mass370.93
IUPAC Namemethyl 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(OC(F)(F)F)cc(I)c1C#N
InChIInChI=1S/C10H5F3INO3/c1-17-9(16)6-2-5(18-10(11,12)13)3-8(14)7(6)4-15/h2-3H,1H3
InChIKeyXCDILPZOLVXVKL-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

2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid
CID 118993148
methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134647582
methyl 3-bromo-2-cyano-5-methoxybenzoate
CID 131390372
methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate
CID 134645809
methyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648154
methyl 2-cyano-3-nitro-4-(trifluoromethoxy)benzoate
CID 134648067
methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756
methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate
CID 134647828
methyl 2-cyano-3-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)benzoate
CID 134648163
ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate
CID 134643383
methyl 2-cyano-4-(trifluoromethoxy)-3-(trifluoromethylsulfanyl)benzoate
CID 134648205
methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate
CID 134647101

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate (CID 134647742) is methyl 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate is COC(=O)c1cc(OC(F)(F)F)cc(I)c1C#N.
What is the InChIKey of methyl 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate?
The InChIKey is XCDILPZOLVXVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3INO3/c1-17-9(16)6-2-5(18-10(11,12)13)3-8(14)7(6)4-15/h2-3H,1H3.
What are the key properties of methyl 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate?
methyl 2-cyano-3-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 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134647742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).