ethyl 3-chloro-4-fluorobenzenecarboximidate

C9H9ClFNO — CID 2730158

IUPACethyl 3-chloro-4-fluorobenzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H9ClFNO/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5,12H,2H2,1H3/b12-9-
InChIKeyWFPACVNOALZEEG-XFXZXTDPSA-N
MW201.63 g/mol
LogP2.84
Rot. Bonds2

About ethyl 3-chloro-4-fluorobenzenecarboximidate

ethyl 3-chloro-4-fluorobenzenecarboximidate (PubChem CID 2730158) has the molecular formula C9H9ClFNO and a molecular weight of 201.63 g/mol. Its IUPAC name is ethyl 3-chloro-4-fluorobenzenecarboximidate.

Molecular Properties

Compound Nameethyl 3-chloro-4-fluorobenzenecarboximidate
PubChem CID2730158
Molecular FormulaC9H9ClFNO
Molecular Weight201.63 g/mol
Exact Mass201.04
IUPAC Nameethyl 3-chloro-4-fluorobenzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H9ClFNO/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5,12H,2H2,1H3/b12-9-
InChIKeyWFPACVNOALZEEG-XFXZXTDPSA-N
XLogP2.84
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.63
LogP ≤ 52.84
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

Benzenecarboximidic acid, ethyl ester, hydrochloride (1:1)
CID 79249
Ethyl benzimidate
CID 79250
2-(3-Chloro-benzyloxy)-ethylamine
CID 33424552
2-Chloro-6-fluorobenzyl alcohol, n-butyl ether
CID 91718296
3-((3-Chlorophenyl)methoxy)propanenitrile
CID 65126354
Ethyl 4-fluorobenzimidate
CID 182693
Ethyl 3-fluorobenzimidate
CID 12282164
2-Fluoro-benzimidic acid ethyl ester
CID 12282166
Ethyl 4-chlorobenzimidate
CID 10655070
Oxazole, 2-(3-chlorophenyl)-4,5-dihydro-4,4-dimethyl-
CID 10798476
2-(3-Chlorophenyl)-4,5-dihydro-1,3-oxazole
CID 12793307
1-Chloro-3-(methoxymethyl)benzene
CID 13834379

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-fluorobenzenecarboximidate?
The IUPAC name of ethyl 3-chloro-4-fluorobenzenecarboximidate (CID 2730158) is ethyl 3-chloro-4-fluorobenzenecarboximidate.
What is the SMILES notation for ethyl 3-chloro-4-fluorobenzenecarboximidate?
The canonical SMILES for ethyl 3-chloro-4-fluorobenzenecarboximidate is [H]/N=C(\OCC)c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-fluorobenzenecarboximidate?
The InChIKey is WFPACVNOALZEEG-XFXZXTDPSA-N. The full InChI is InChI=1S/C9H9ClFNO/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5,12H,2H2,1H3/b12-9-.
What are the key properties of ethyl 3-chloro-4-fluorobenzenecarboximidate?
ethyl 3-chloro-4-fluorobenzenecarboximidate has a molecular weight of 201.63 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-fluorobenzenecarboximidate is sourced from PubChem (CID 2730158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).