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

C8H11FO3 — CID 102038905

IUPAC[(1S,4S)-4-fluorocyclohex-2-en-1-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1C=C[C@@H](F)CC1
InChIInChI=1S/C8H11FO3/c1-11-8(10)12-7-4-2-6(9)3-5-7/h2,4,6-7H,3,5H2,1H3/t6-,7-/m1/s1
InChIKeyUNHLJZWXEBXXHS-RNFRBKRXSA-N
MW174.17 g/mol
LogP1.83
Rot. Bonds1

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

[(1S,4S)-4-fluorocyclohex-2-en-1-yl] methyl carbonate (PubChem CID 102038905) has the molecular formula C8H11FO3 and a molecular weight of 174.17 g/mol. Its IUPAC name is [(1S,4S)-4-fluorocyclohex-2-en-1-yl] methyl carbonate.

Molecular Properties

Compound Name[(1S,4S)-4-fluorocyclohex-2-en-1-yl] methyl carbonate
PubChem CID102038905
Molecular FormulaC8H11FO3
Molecular Weight174.17 g/mol
Exact Mass174.07
IUPAC Name[(1S,4S)-4-fluorocyclohex-2-en-1-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1C=C[C@@H](F)CC1
InChIInChI=1S/C8H11FO3/c1-11-8(10)12-7-4-2-6(9)3-5-7/h2,4,6-7H,3,5H2,1H3/t6-,7-/m1/s1
InChIKeyUNHLJZWXEBXXHS-RNFRBKRXSA-N
XLogP1.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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] methyl carbonate?
The IUPAC name of [(1S,4S)-4-fluorocyclohex-2-en-1-yl] methyl carbonate (CID 102038905) is [(1S,4S)-4-fluorocyclohex-2-en-1-yl] methyl carbonate.
What is the SMILES notation for [(1S,4S)-4-fluorocyclohex-2-en-1-yl] methyl carbonate?
The canonical SMILES for [(1S,4S)-4-fluorocyclohex-2-en-1-yl] methyl carbonate is COC(=O)O[C@@H]1C=C[C@@H](F)CC1.
What is the InChIKey of [(1S,4S)-4-fluorocyclohex-2-en-1-yl] methyl carbonate?
The InChIKey is UNHLJZWXEBXXHS-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H11FO3/c1-11-8(10)12-7-4-2-6(9)3-5-7/h2,4,6-7H,3,5H2,1H3/t6-,7-/m1/s1.
What are the key properties of [(1S,4S)-4-fluorocyclohex-2-en-1-yl] methyl carbonate?
[(1S,4S)-4-fluorocyclohex-2-en-1-yl] methyl carbonate has a molecular weight of 174.17 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-fluorocyclohex-2-en-1-yl] methyl carbonate is sourced from PubChem (CID 102038905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).