[(1S,4S)-4-fluorocyclohex-2-en-1-yl] acetate

C8H11FO2 — CID 102038901

IUPAC[(1S,4S)-4-fluorocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](F)CC1
InChIInChI=1S/C8H11FO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2,4,7-8H,3,5H2,1H3/t7-,8-/m1/s1
InChIKeyYJZJJINUJBYONB-HTQZYQBOSA-N
MW158.17 g/mol
LogP1.61
Rot. Bonds1

About [(1S,4S)-4-fluorocyclohex-2-en-1-yl] acetate

[(1S,4S)-4-fluorocyclohex-2-en-1-yl] acetate (PubChem CID 102038901) has the molecular formula C8H11FO2 and a molecular weight of 158.17 g/mol. Its IUPAC name is [(1S,4S)-4-fluorocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4S)-4-fluorocyclohex-2-en-1-yl] acetate
PubChem CID102038901
Molecular FormulaC8H11FO2
Molecular Weight158.17 g/mol
Exact Mass158.07
IUPAC Name[(1S,4S)-4-fluorocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](F)CC1
InChIInChI=1S/C8H11FO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2,4,7-8H,3,5H2,1H3/t7-,8-/m1/s1
InChIKeyYJZJJINUJBYONB-HTQZYQBOSA-N
XLogP1.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.17
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-fluorocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4S)-4-fluorocyclohex-2-en-1-yl] acetate (CID 102038901) is [(1S,4S)-4-fluorocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4S)-4-fluorocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4S)-4-fluorocyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@@H](F)CC1.
What is the InChIKey of [(1S,4S)-4-fluorocyclohex-2-en-1-yl] acetate?
The InChIKey is YJZJJINUJBYONB-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H11FO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2,4,7-8H,3,5H2,1H3/t7-,8-/m1/s1.
What are the key properties of [(1S,4S)-4-fluorocyclohex-2-en-1-yl] acetate?
[(1S,4S)-4-fluorocyclohex-2-en-1-yl] acetate has a molecular weight of 158.17 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-fluorocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 102038901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).