ethyl 2-bromo-5-fluorobenzenecarboximidate

C9H9BrFNO — CID 91755515

IUPACethyl 2-bromo-5-fluorobenzenecarboximidate
SMILES[H]/N=C(\OCC)c1cc(F)ccc1Br
InChIInChI=1S/C9H9BrFNO/c1-2-13-9(12)7-5-6(11)3-4-8(7)10/h3-5,12H,2H2,1H3/b12-9-
InChIKeyGYQXSPAECTUWLL-XFXZXTDPSA-N
MW246.08 g/mol
LogP2.95
Rot. Bonds2

About ethyl 2-bromo-5-fluorobenzenecarboximidate

ethyl 2-bromo-5-fluorobenzenecarboximidate (PubChem CID 91755515) has the molecular formula C9H9BrFNO and a molecular weight of 246.08 g/mol. Its IUPAC name is ethyl 2-bromo-5-fluorobenzenecarboximidate.

Molecular Properties

Compound Nameethyl 2-bromo-5-fluorobenzenecarboximidate
PubChem CID91755515
Molecular FormulaC9H9BrFNO
Molecular Weight246.08 g/mol
Exact Mass244.99
IUPAC Nameethyl 2-bromo-5-fluorobenzenecarboximidate
SMILES[H]/N=C(\OCC)c1cc(F)ccc1Br
InChIInChI=1S/C9H9BrFNO/c1-2-13-9(12)7-5-6(11)3-4-8(7)10/h3-5,12H,2H2,1H3/b12-9-
InChIKeyGYQXSPAECTUWLL-XFXZXTDPSA-N
XLogP2.95
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 ≤ 52.95
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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Related Compounds

2-bromo-N,N-diethyl-5-fluorobenzenecarboximidamide
CID 107924400
ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate
CID 107923908
ethyl 2-[(2-bromo-5-fluorobenzoyl)amino]acetate
CID 47257275
butyl 2-bromo-5-fluorobenzoate
CID 112724264
ethyl 3-fluoro-4-hydroxybenzenecarboximidate
CID 136810245
ethyl 3-bromothiophene-2-carboximidate;hydrochloride
CID 69381580
1-(2-bromo-5-fluorophenyl)ethanone
CID 22736080
ethyl 3-chloro-4-fluorobenzenecarboximidate chloride
CID 45108649
2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarboximidamide
CID 82823576
ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate
CID 114078036
ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate
CID 142836408
ethyl 2,4-dimethoxybenzenecarboximidate;hydrochloride
CID 22721088

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-fluorobenzenecarboximidate?
The IUPAC name of ethyl 2-bromo-5-fluorobenzenecarboximidate (CID 91755515) is ethyl 2-bromo-5-fluorobenzenecarboximidate.
What is the SMILES notation for ethyl 2-bromo-5-fluorobenzenecarboximidate?
The canonical SMILES for ethyl 2-bromo-5-fluorobenzenecarboximidate is [H]/N=C(\OCC)c1cc(F)ccc1Br.
What is the InChIKey of ethyl 2-bromo-5-fluorobenzenecarboximidate?
The InChIKey is GYQXSPAECTUWLL-XFXZXTDPSA-N. The full InChI is InChI=1S/C9H9BrFNO/c1-2-13-9(12)7-5-6(11)3-4-8(7)10/h3-5,12H,2H2,1H3/b12-9-.
What are the key properties of ethyl 2-bromo-5-fluorobenzenecarboximidate?
ethyl 2-bromo-5-fluorobenzenecarboximidate has a molecular weight of 246.08 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-fluorobenzenecarboximidate is sourced from PubChem (CID 91755515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).