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

C10H8F3IO2 — CID 142587775

IUPACmethyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(I)c(C)cc1C(F)(F)F
InChIInChI=1S/C10H8F3IO2/c1-5-3-7(10(11,12)13)6(4-8(5)14)9(15)16-2/h3-4H,1-2H3
InChIKeyCQSMCYHUVCAXEJ-UHFFFAOYSA-N
MW344.07 g/mol
LogP3.41
Rot. Bonds1

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

methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate (PubChem CID 142587775) has the molecular formula C10H8F3IO2 and a molecular weight of 344.07 g/mol. Its IUPAC name is methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate
PubChem CID142587775
Molecular FormulaC10H8F3IO2
Molecular Weight344.07 g/mol
Exact Mass343.95
IUPAC Namemethyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(I)c(C)cc1C(F)(F)F
InChIInChI=1S/C10H8F3IO2/c1-5-3-7(10(11,12)13)6(4-8(5)14)9(15)16-2/h3-4H,1-2H3
InChIKeyCQSMCYHUVCAXEJ-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.07
LogP ≤ 53.41
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 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673
methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
CID 18925692
methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate
CID 131318354
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
CID 67254453
ethyl 4-hydroxy-5-iodo-2-(trifluoromethyl)benzoate
CID 11068370
methyl 2-ethoxy-5-iodo-4-methylbenzoate
CID 59224659
methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate
CID 168512470
methyl 2-iodo-3,4-bis(trifluoromethyl)benzoate
CID 134638396
methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate
CID 134638367
methyl 2-(trifluoromethyl)benzoate
CID 2775578

Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate (CID 142587775) is methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate is COC(=O)c1cc(I)c(C)cc1C(F)(F)F.
What is the InChIKey of methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate?
The InChIKey is CQSMCYHUVCAXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3IO2/c1-5-3-7(10(11,12)13)6(4-8(5)14)9(15)16-2/h3-4H,1-2H3.
What are the key properties of methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate?
methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate has a molecular weight of 344.07 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 142587775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).