methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate

C10H5F6IO2 — CID 134638367

IUPACmethyl 3-iodo-2,4-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(I)c1C(F)(F)F
InChIInChI=1S/C10H5F6IO2/c1-19-8(18)4-2-3-5(9(11,12)13)7(17)6(4)10(14,15)16/h2-3H,1H3
InChIKeyCDLIHVGIYHAALS-UHFFFAOYSA-N
MW398.04 g/mol
LogP4.12
Rot. Bonds1

About methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate

methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate (PubChem CID 134638367) has the molecular formula C10H5F6IO2 and a molecular weight of 398.04 g/mol. Its IUPAC name is methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-iodo-2,4-bis(trifluoromethyl)benzoate
PubChem CID134638367
Molecular FormulaC10H5F6IO2
Molecular Weight398.04 g/mol
Exact Mass397.92
IUPAC Namemethyl 3-iodo-2,4-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(I)c1C(F)(F)F
InChIInChI=1S/C10H5F6IO2/c1-19-8(18)4-2-3-5(9(11,12)13)7(17)6(4)10(14,15)16/h2-3H,1H3
InChIKeyCDLIHVGIYHAALS-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.04
LogP ≤ 54.12
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 2-iodo-3,4-bis(trifluoromethyl)benzoate
CID 134638396
methyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate
CID 134638465
methyl 3-iodo-2-(trifluoromethyl)benzoate
CID 91882314
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate
CID 67352846
methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate
CID 134646250
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate
CID 170996074
methyl 4-amino-3-bromo-2-(trifluoromethyl)benzoate
CID 131398769
methyl 4-(trifluoromethyl)-1-benzofuran-7-carboxylate
CID 166067686
methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate
CID 142587775
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate (CID 134638367) is methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)c(I)c1C(F)(F)F.
What is the InChIKey of methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate?
The InChIKey is CDLIHVGIYHAALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6IO2/c1-19-8(18)4-2-3-5(9(11,12)13)7(17)6(4)10(14,15)16/h2-3H,1H3.
What are the key properties of methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate?
methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate has a molecular weight of 398.04 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 134638367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).