ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate

C12H13FO3 — CID 71249243

IUPACethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCc2cc(F)ccc2O1
InChIInChI=1S/C12H13FO3/c1-2-15-12(14)11-5-3-8-7-9(13)4-6-10(8)16-11/h4,6-7,11H,2-3,5H2,1H3/t11-/m0/s1
InChIKeyXLTYRVHHKJREDL-NSHDSACASA-N
MW224.23 g/mol
LogP2.08
Rot. Bonds2

About ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate

ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate (PubChem CID 71249243) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
PubChem CID71249243
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Nameethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCc2cc(F)ccc2O1
InChIInChI=1S/C12H13FO3/c1-2-15-12(14)11-5-3-8-7-9(13)4-6-10(8)16-11/h4,6-7,11H,2-3,5H2,1H3/t11-/m0/s1
InChIKeyXLTYRVHHKJREDL-NSHDSACASA-N
XLogP2.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate?
The IUPAC name of ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate (CID 71249243) is ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate.
What is the SMILES notation for ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate?
The canonical SMILES for ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate is CCOC(=O)[C@@H]1CCc2cc(F)ccc2O1.
What is the InChIKey of ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate?
The InChIKey is XLTYRVHHKJREDL-NSHDSACASA-N. The full InChI is InChI=1S/C12H13FO3/c1-2-15-12(14)11-5-3-8-7-9(13)4-6-10(8)16-11/h4,6-7,11H,2-3,5H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate?
ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate has a molecular weight of 224.23 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate is sourced from PubChem (CID 71249243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).