2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate

C18H13Br2F6IO2 — CID 157436730

IUPAC2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1cccc(C(F)(F)F)c1Br.FC(F)(F)c1cccc(I)c1Br
InChIInChI=1S/C11H10BrF3O2.C7H3BrF3I/c1-17-9(16)6-5-7-3-2-4-8(10(7)12)11(13,14)15;8-6-4(7(9,10)11)2-1-3-5(6)12/h2-4H,5-6H2,1H3;1-3H
InChIKeyBRETWCGLKPRSNO-UHFFFAOYSA-N
MW662.00 g/mol
LogP7.65
Rot. Bonds3

About 2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate

2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 157436730) has the molecular formula C18H13Br2F6IO2 and a molecular weight of 662.00 g/mol. Its IUPAC name is 2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Name2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate
PubChem CID157436730
Molecular FormulaC18H13Br2F6IO2
Molecular Weight662.00 g/mol
Exact Mass659.82
IUPAC Name2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1cccc(C(F)(F)F)c1Br.FC(F)(F)c1cccc(I)c1Br
InChIInChI=1S/C11H10BrF3O2.C7H3BrF3I/c1-17-9(16)6-5-7-3-2-4-8(10(7)12)11(13,14)15;8-6-4(7(9,10)11)2-1-3-5(6)12/h2-4H,5-6H2,1H3;1-3H
InChIKeyBRETWCGLKPRSNO-UHFFFAOYSA-N
XLogP7.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.00
LogP ≤ 57.65
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-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 175837074
methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 154593389
methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate
CID 134634508
methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate
CID 129319237
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate
CID 134634555
methyl 4-(2-hydroxy-3-iodophenyl)butanoate
CID 155290713
methyl 3-[3-methyl-2-(trifluoromethoxy)phenyl]propanoate
CID 134613854
methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate
CID 134634458
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
methyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate
CID 134638465
methyl 4-[2-methyl-3-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 146009067

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of 2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate (CID 157436730) is 2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for 2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for 2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate is COC(=O)CCc1cccc(C(F)(F)F)c1Br.FC(F)(F)c1cccc(I)c1Br.
What is the InChIKey of 2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is BRETWCGLKPRSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O2.C7H3BrF3I/c1-17-9(16)6-5-7-3-2-4-8(10(7)12)11(13,14)15;8-6-4(7(9,10)11)2-1-3-5(6)12/h2-4H,5-6H2,1H3;1-3H.
What are the key properties of 2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate?
2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 662.00 g/mol, XLogP of 7.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-iodo-3-(trifluoromethyl)benzene;methyl 3-[2-bromo-3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 157436730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).