methyl 2-(4-bromo-3-fluorophenyl)ethanimidate

C9H9BrFNO — CID 155190434

IUPACmethyl 2-(4-bromo-3-fluorophenyl)ethanimidate
SMILES[H]/N=C(/Cc1ccc(Br)c(F)c1)OC
InChIInChI=1S/C9H9BrFNO/c1-13-9(12)5-6-2-3-7(10)8(11)4-6/h2-4,12H,5H2,1H3/b12-9-
InChIKeyCLIPNUKHUATZMA-XFXZXTDPSA-N
MW246.08 g/mol
LogP2.75
Rot. Bonds2

About methyl 2-(4-bromo-3-fluorophenyl)ethanimidate

methyl 2-(4-bromo-3-fluorophenyl)ethanimidate (PubChem CID 155190434) has the molecular formula C9H9BrFNO and a molecular weight of 246.08 g/mol. Its IUPAC name is methyl 2-(4-bromo-3-fluorophenyl)ethanimidate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-3-fluorophenyl)ethanimidate
PubChem CID155190434
Molecular FormulaC9H9BrFNO
Molecular Weight246.08 g/mol
Exact Mass244.99
IUPAC Namemethyl 2-(4-bromo-3-fluorophenyl)ethanimidate
SMILES[H]/N=C(/Cc1ccc(Br)c(F)c1)OC
InChIInChI=1S/C9H9BrFNO/c1-13-9(12)5-6-2-3-7(10)8(11)4-6/h2-4,12H,5H2,1H3/b12-9-
InChIKeyCLIPNUKHUATZMA-XFXZXTDPSA-N
XLogP2.75
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-3-fluorophenyl)ethanimidate?
The IUPAC name of methyl 2-(4-bromo-3-fluorophenyl)ethanimidate (CID 155190434) is methyl 2-(4-bromo-3-fluorophenyl)ethanimidate.
What is the SMILES notation for methyl 2-(4-bromo-3-fluorophenyl)ethanimidate?
The canonical SMILES for methyl 2-(4-bromo-3-fluorophenyl)ethanimidate is [H]/N=C(/Cc1ccc(Br)c(F)c1)OC.
What is the InChIKey of methyl 2-(4-bromo-3-fluorophenyl)ethanimidate?
The InChIKey is CLIPNUKHUATZMA-XFXZXTDPSA-N. The full InChI is InChI=1S/C9H9BrFNO/c1-13-9(12)5-6-2-3-7(10)8(11)4-6/h2-4,12H,5H2,1H3/b12-9-.
What are the key properties of methyl 2-(4-bromo-3-fluorophenyl)ethanimidate?
methyl 2-(4-bromo-3-fluorophenyl)ethanimidate has a molecular weight of 246.08 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-3-fluorophenyl)ethanimidate is sourced from PubChem (CID 155190434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).