2-fluoro-2-(oxepan-4-ylidene)acetic acid

C8H11FO3 — CID 79729169

IUPAC2-fluoro-2-(oxepan-4-ylidene)acetic acid
SMILESO=C(O)C(F)=C1CCCOCC1
InChIInChI=1S/C8H11FO3/c9-7(8(10)11)6-2-1-4-12-5-3-6/h1-5H2,(H,10,11)
InChIKeyKEGLAABKMRIBOO-UHFFFAOYSA-N
MW174.17 g/mol
LogP1.50
Rot. Bonds1

About 2-fluoro-2-(oxepan-4-ylidene)acetic acid

2-fluoro-2-(oxepan-4-ylidene)acetic acid (PubChem CID 79729169) has the molecular formula C8H11FO3 and a molecular weight of 174.17 g/mol. Its IUPAC name is 2-fluoro-2-(oxepan-4-ylidene)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(oxepan-4-ylidene)acetic acid
PubChem CID79729169
Molecular FormulaC8H11FO3
Molecular Weight174.17 g/mol
Exact Mass174.07
IUPAC Name2-fluoro-2-(oxepan-4-ylidene)acetic acid
SMILESO=C(O)C(F)=C1CCCOCC1
InChIInChI=1S/C8H11FO3/c9-7(8(10)11)6-2-1-4-12-5-3-6/h1-5H2,(H,10,11)
InChIKeyKEGLAABKMRIBOO-UHFFFAOYSA-N
XLogP1.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(oxepan-4-ylidene)acetic acid?
The IUPAC name of 2-fluoro-2-(oxepan-4-ylidene)acetic acid (CID 79729169) is 2-fluoro-2-(oxepan-4-ylidene)acetic acid.
What is the SMILES notation for 2-fluoro-2-(oxepan-4-ylidene)acetic acid?
The canonical SMILES for 2-fluoro-2-(oxepan-4-ylidene)acetic acid is O=C(O)C(F)=C1CCCOCC1.
What is the InChIKey of 2-fluoro-2-(oxepan-4-ylidene)acetic acid?
The InChIKey is KEGLAABKMRIBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO3/c9-7(8(10)11)6-2-1-4-12-5-3-6/h1-5H2,(H,10,11).
What are the key properties of 2-fluoro-2-(oxepan-4-ylidene)acetic acid?
2-fluoro-2-(oxepan-4-ylidene)acetic acid has a molecular weight of 174.17 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(oxepan-4-ylidene)acetic acid is sourced from PubChem (CID 79729169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).