ethyl 2-(4-bromo-2-fluoro-5-methylphenyl)ethanimidate

C11H13BrFNO — CID 164544846

IUPACethyl 2-(4-bromo-2-fluoro-5-methylphenyl)ethanimidate
SMILES[H]/N=C(/Cc1cc(C)c(Br)cc1F)OCC
InChIInChI=1S/C11H13BrFNO/c1-3-15-11(14)5-8-4-7(2)9(12)6-10(8)13/h4,6,14H,3,5H2,1-2H3/b14-11-
InChIKeyJFGJHTDSUNJJDS-KAMYIIQDSA-N
MW274.13 g/mol
LogP3.45
Rot. Bonds3

About ethyl 2-(4-bromo-2-fluoro-5-methylphenyl)ethanimidate

ethyl 2-(4-bromo-2-fluoro-5-methylphenyl)ethanimidate (PubChem CID 164544846) has the molecular formula C11H13BrFNO and a molecular weight of 274.13 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-fluoro-5-methylphenyl)ethanimidate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-fluoro-5-methylphenyl)ethanimidate
PubChem CID164544846
Molecular FormulaC11H13BrFNO
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Nameethyl 2-(4-bromo-2-fluoro-5-methylphenyl)ethanimidate
SMILES[H]/N=C(/Cc1cc(C)c(Br)cc1F)OCC
InChIInChI=1S/C11H13BrFNO/c1-3-15-11(14)5-8-4-7(2)9(12)6-10(8)13/h4,6,14H,3,5H2,1-2H3/b14-11-
InChIKeyJFGJHTDSUNJJDS-KAMYIIQDSA-N
XLogP3.45
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 53.45
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 ethyl 2-(4-bromo-2-fluoro-5-methylphenyl)ethanimidate?
The IUPAC name of ethyl 2-(4-bromo-2-fluoro-5-methylphenyl)ethanimidate (CID 164544846) is ethyl 2-(4-bromo-2-fluoro-5-methylphenyl)ethanimidate.
What is the SMILES notation for ethyl 2-(4-bromo-2-fluoro-5-methylphenyl)ethanimidate?
The canonical SMILES for ethyl 2-(4-bromo-2-fluoro-5-methylphenyl)ethanimidate is [H]/N=C(/Cc1cc(C)c(Br)cc1F)OCC.
What is the InChIKey of ethyl 2-(4-bromo-2-fluoro-5-methylphenyl)ethanimidate?
The InChIKey is JFGJHTDSUNJJDS-KAMYIIQDSA-N. The full InChI is InChI=1S/C11H13BrFNO/c1-3-15-11(14)5-8-4-7(2)9(12)6-10(8)13/h4,6,14H,3,5H2,1-2H3/b14-11-.
What are the key properties of ethyl 2-(4-bromo-2-fluoro-5-methylphenyl)ethanimidate?
ethyl 2-(4-bromo-2-fluoro-5-methylphenyl)ethanimidate has a molecular weight of 274.13 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-fluoro-5-methylphenyl)ethanimidate is sourced from PubChem (CID 164544846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).