ethyl 3-fluoro-3-iminopropanoate

C5H8FNO2 — CID 90816906

IUPACethyl 3-fluoro-3-iminopropanoate
SMILES[H]/N=C(\F)CC(=O)OCC
InChIInChI=1S/C5H8FNO2/c1-2-9-5(8)3-4(6)7/h7H,2-3H2,1H3/b7-4-
InChIKeyLNXIIFKMWJWOAW-DAXSKMNVSA-N
MW133.12 g/mol
LogP0.89
Rot. Bonds3

About ethyl 3-fluoro-3-iminopropanoate

ethyl 3-fluoro-3-iminopropanoate (PubChem CID 90816906) has the molecular formula C5H8FNO2 and a molecular weight of 133.12 g/mol. Its IUPAC name is ethyl 3-fluoro-3-iminopropanoate.

Molecular Properties

Compound Nameethyl 3-fluoro-3-iminopropanoate
PubChem CID90816906
Molecular FormulaC5H8FNO2
Molecular Weight133.12 g/mol
Exact Mass133.05
IUPAC Nameethyl 3-fluoro-3-iminopropanoate
SMILES[H]/N=C(\F)CC(=O)OCC
InChIInChI=1S/C5H8FNO2/c1-2-9-5(8)3-4(6)7/h7H,2-3H2,1H3/b7-4-
InChIKeyLNXIIFKMWJWOAW-DAXSKMNVSA-N
XLogP0.89
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.12
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Propanoic acid, 3-ethoxy-3-imino-, ethyl ester
CID 75346
Ethyl 4,4,4-trifluoro-3-iminobutanoate
CID 7147030
1-Fluoroethyl 3-ethoxy-3-iminopropanoate
CID 20266935
2,2,2-Trifluoroethyl 3-iminobutanoate
CID 53697855
Ethyl 4-fluoro-3-iminobutanoate
CID 53849220
Ethyl 2,4-difluoro-3-iminobutanoate
CID 54073469
Ethyl 2-fluoro-3-iminobutanoate
CID 54154285
Ethyl 3-fluorooxy-3-iminopropanoate
CID 142122433
Ethyl 3-amino-3-selenoxopropanoate
CID 86219789
Ethyl 4,4-difluoro-3-iminobutanoate
CID 54398085
Ethyl 3-imino-3-methoxypropanoate
CID 11029967
Methyl 3-ethoxy-3-iminopropanoate
CID 14066263

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-3-iminopropanoate?
The IUPAC name of ethyl 3-fluoro-3-iminopropanoate (CID 90816906) is ethyl 3-fluoro-3-iminopropanoate.
What is the SMILES notation for ethyl 3-fluoro-3-iminopropanoate?
The canonical SMILES for ethyl 3-fluoro-3-iminopropanoate is [H]/N=C(\F)CC(=O)OCC.
What is the InChIKey of ethyl 3-fluoro-3-iminopropanoate?
The InChIKey is LNXIIFKMWJWOAW-DAXSKMNVSA-N. The full InChI is InChI=1S/C5H8FNO2/c1-2-9-5(8)3-4(6)7/h7H,2-3H2,1H3/b7-4-.
What are the key properties of ethyl 3-fluoro-3-iminopropanoate?
ethyl 3-fluoro-3-iminopropanoate has a molecular weight of 133.12 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-3-iminopropanoate is sourced from PubChem (CID 90816906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).