methyl 3-iodo-2-(trifluoromethyl)benzoate

C9H6F3IO2 — CID 91882314

IUPACmethyl 3-iodo-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cccc(I)c1C(F)(F)F
InChIInChI=1S/C9H6F3IO2/c1-15-8(14)5-3-2-4-6(13)7(5)9(10,11)12/h2-4H,1H3
InChIKeyBZLISERMKPKXPW-UHFFFAOYSA-N
MW330.04 g/mol
LogP3.10
Rot. Bonds1

About methyl 3-iodo-2-(trifluoromethyl)benzoate

methyl 3-iodo-2-(trifluoromethyl)benzoate (PubChem CID 91882314) has the molecular formula C9H6F3IO2 and a molecular weight of 330.04 g/mol. Its IUPAC name is methyl 3-iodo-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-iodo-2-(trifluoromethyl)benzoate
PubChem CID91882314
Molecular FormulaC9H6F3IO2
Molecular Weight330.04 g/mol
Exact Mass329.94
IUPAC Namemethyl 3-iodo-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cccc(I)c1C(F)(F)F
InChIInChI=1S/C9H6F3IO2/c1-15-8(14)5-3-2-4-6(13)7(5)9(10,11)12/h2-4H,1H3
InChIKeyBZLISERMKPKXPW-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.04
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate
CID 134638367
methyl 2-iodo-3,4-bis(trifluoromethyl)benzoate
CID 134638396
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
methyl 2-cyclobutyl-3-iodobenzoate
CID 175864444
methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743551
methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate
CID 67352846
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]-2-methoxybenzoate
CID 90433663
methyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate
CID 133062073
methyl 4-amino-3-bromo-2-(trifluoromethyl)benzoate
CID 131398769
ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate
CID 134638565

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-iodo-2-(trifluoromethyl)benzoate (CID 91882314) is methyl 3-iodo-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-iodo-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-iodo-2-(trifluoromethyl)benzoate is COC(=O)c1cccc(I)c1C(F)(F)F.
What is the InChIKey of methyl 3-iodo-2-(trifluoromethyl)benzoate?
The InChIKey is BZLISERMKPKXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IO2/c1-15-8(14)5-3-2-4-6(13)7(5)9(10,11)12/h2-4H,1H3.
What are the key properties of methyl 3-iodo-2-(trifluoromethyl)benzoate?
methyl 3-iodo-2-(trifluoromethyl)benzoate has a molecular weight of 330.04 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 91882314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).