ethyl 4-fluoro-2-methylidenebutanoate;hydrochloride

C7H12ClFO2 — CID 175431630

IUPACethyl 4-fluoro-2-methylidenebutanoate;hydrochloride
SMILESC=C(CCF)C(=O)OCC.Cl
InChIInChI=1S/C7H11FO2.ClH/c1-3-10-7(9)6(2)4-5-8;/h2-5H2,1H3;1H
InChIKeyOZNSAZXVBUNJBF-UHFFFAOYSA-N
MW182.62 g/mol
LogP1.89
Rot. Bonds4

About ethyl 4-fluoro-2-methylidenebutanoate;hydrochloride

ethyl 4-fluoro-2-methylidenebutanoate;hydrochloride (PubChem CID 175431630) has the molecular formula C7H12ClFO2 and a molecular weight of 182.62 g/mol. Its IUPAC name is ethyl 4-fluoro-2-methylidenebutanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-fluoro-2-methylidenebutanoate;hydrochloride
PubChem CID175431630
Molecular FormulaC7H12ClFO2
Molecular Weight182.62 g/mol
Exact Mass182.05
IUPAC Nameethyl 4-fluoro-2-methylidenebutanoate;hydrochloride
SMILESC=C(CCF)C(=O)OCC.Cl
InChIInChI=1S/C7H11FO2.ClH/c1-3-10-7(9)6(2)4-5-8;/h2-5H2,1H3;1H
InChIKeyOZNSAZXVBUNJBF-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.62
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 175995571
CID 175995571
ethyl (E)-2-methylidene-7-oxooct-5-enoate
CID 11745564
1-O-ethyl 7-O-propan-2-yl 2-methylideneheptanedioate
CID 51031426
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-2-methylidenebutanoate;hydrochloride?
The IUPAC name of ethyl 4-fluoro-2-methylidenebutanoate;hydrochloride (CID 175431630) is ethyl 4-fluoro-2-methylidenebutanoate;hydrochloride.
What is the SMILES notation for ethyl 4-fluoro-2-methylidenebutanoate;hydrochloride?
The canonical SMILES for ethyl 4-fluoro-2-methylidenebutanoate;hydrochloride is C=C(CCF)C(=O)OCC.Cl.
What is the InChIKey of ethyl 4-fluoro-2-methylidenebutanoate;hydrochloride?
The InChIKey is OZNSAZXVBUNJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO2.ClH/c1-3-10-7(9)6(2)4-5-8;/h2-5H2,1H3;1H.
What are the key properties of ethyl 4-fluoro-2-methylidenebutanoate;hydrochloride?
ethyl 4-fluoro-2-methylidenebutanoate;hydrochloride has a molecular weight of 182.62 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-2-methylidenebutanoate;hydrochloride is sourced from PubChem (CID 175431630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).