methyl 2-(1-bromoethyl)-3-fluoro-4-iodobenzoate

C10H9BrFIO2 — CID 176694967

IUPACmethyl 2-(1-bromoethyl)-3-fluoro-4-iodobenzoate
SMILESCOC(=O)c1ccc(I)c(F)c1C(C)Br
InChIInChI=1S/C10H9BrFIO2/c1-5(11)8-6(10(14)15-2)3-4-7(13)9(8)12/h3-5H,1-2H3
InChIKeyDKHVRTVMXLZKFE-UHFFFAOYSA-N
MW386.99 g/mol
LogP3.67
Rot. Bonds2

About methyl 2-(1-bromoethyl)-3-fluoro-4-iodobenzoate

methyl 2-(1-bromoethyl)-3-fluoro-4-iodobenzoate (PubChem CID 176694967) has the molecular formula C10H9BrFIO2 and a molecular weight of 386.99 g/mol. Its IUPAC name is methyl 2-(1-bromoethyl)-3-fluoro-4-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-(1-bromoethyl)-3-fluoro-4-iodobenzoate
PubChem CID176694967
Molecular FormulaC10H9BrFIO2
Molecular Weight386.99 g/mol
Exact Mass385.88
IUPAC Namemethyl 2-(1-bromoethyl)-3-fluoro-4-iodobenzoate
SMILESCOC(=O)c1ccc(I)c(F)c1C(C)Br
InChIInChI=1S/C10H9BrFIO2/c1-5(11)8-6(10(14)15-2)3-4-7(13)9(8)12/h3-5H,1-2H3
InChIKeyDKHVRTVMXLZKFE-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.99
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-fluoro-4-iodo-2-methoxybenzoate
CID 98041703
methyl 3-fluoro-2-hydroxy-4-iodobenzoate
CID 99769876
methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate
CID 131321771
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
2-fluoro-3-iodo-6-methoxy-N,N-di(propan-2-yl)benzamide
CID 146670025
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate
CID 131340499
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 3-amino-2-fluoro-4-methoxybenzoate
CID 84668671
methyl 4-bromo-5-fluoro-2-iodobenzoate
CID 130516007
methyl 2-amino-4-bromo-3-fluorobenzoate
CID 118513566

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-bromoethyl)-3-fluoro-4-iodobenzoate?
The IUPAC name of methyl 2-(1-bromoethyl)-3-fluoro-4-iodobenzoate (CID 176694967) is methyl 2-(1-bromoethyl)-3-fluoro-4-iodobenzoate.
What is the SMILES notation for methyl 2-(1-bromoethyl)-3-fluoro-4-iodobenzoate?
The canonical SMILES for methyl 2-(1-bromoethyl)-3-fluoro-4-iodobenzoate is COC(=O)c1ccc(I)c(F)c1C(C)Br.
What is the InChIKey of methyl 2-(1-bromoethyl)-3-fluoro-4-iodobenzoate?
The InChIKey is DKHVRTVMXLZKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFIO2/c1-5(11)8-6(10(14)15-2)3-4-7(13)9(8)12/h3-5H,1-2H3.
What are the key properties of methyl 2-(1-bromoethyl)-3-fluoro-4-iodobenzoate?
methyl 2-(1-bromoethyl)-3-fluoro-4-iodobenzoate has a molecular weight of 386.99 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-bromoethyl)-3-fluoro-4-iodobenzoate is sourced from PubChem (CID 176694967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).