methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate

C7H10FNO2 — CID 123197368

IUPACmethyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate
SMILES[H]/N=C(CF)/C(=C\C)C(=O)OC
InChIInChI=1S/C7H10FNO2/c1-3-5(6(9)4-8)7(10)11-2/h3,9H,4H2,1-2H3/b5-3+,9-6+
InChIKeyDSZVJSNRANZZGO-USXIXMCRSA-N
MW159.16 g/mol
LogP1.09
Rot. Bonds3

About methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate

methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate (PubChem CID 123197368) has the molecular formula C7H10FNO2 and a molecular weight of 159.16 g/mol. Its IUPAC name is methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate
PubChem CID123197368
Molecular FormulaC7H10FNO2
Molecular Weight159.16 g/mol
Exact Mass159.07
IUPAC Namemethyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate
SMILES[H]/N=C(CF)/C(=C\C)C(=O)OC
InChIInChI=1S/C7H10FNO2/c1-3-5(6(9)4-8)7(10)11-2/h3,9H,4H2,1-2H3/b5-3+,9-6+
InChIKeyDSZVJSNRANZZGO-USXIXMCRSA-N
XLogP1.09
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.16
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-ethyl-5-fluoro-7-iminocyclohepta-1,5-diene-1-carboxylate
CID 123458178
methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate
CID 144524458
ethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
CID 154551266
ethyl (E)-4-[(E,3E)-4,4-difluoro-3-hydrazinylidenebut-1-enyl]-2-[(E)-1-(difluoromethyl)but-2-enehydrazonoyl]-3-methylbut-2-enoate
CID 172953135
ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate
CID 153192263
Methyl 3-imino-2-methylidenebutanoate
CID 91520499
methyl (2E)-2-ethylidene-3-iminopentanoate
CID 123524411
Methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 123530923
ethyl (Z)-2-ethanimidoylhex-2-enoate
CID 123762918
1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate
CID 123814699
Diethyl 2-ethanimidoylpent-2-enedioate
CID 124000313
dimethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]but-2-enedioate
CID 13637609

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate?
The IUPAC name of methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate (CID 123197368) is methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate.
What is the SMILES notation for methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate?
The canonical SMILES for methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate is [H]/N=C(CF)/C(=C\C)C(=O)OC.
What is the InChIKey of methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate?
The InChIKey is DSZVJSNRANZZGO-USXIXMCRSA-N. The full InChI is InChI=1S/C7H10FNO2/c1-3-5(6(9)4-8)7(10)11-2/h3,9H,4H2,1-2H3/b5-3+,9-6+.
What are the key properties of methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate?
methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate has a molecular weight of 159.16 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate is sourced from PubChem (CID 123197368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).