(3-cyano-6-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate

C13H12FNO3 — CID 69257197

IUPAC(3-cyano-6-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate
SMILESCCOC(=O)OC1CC(C#N)c2ccc(F)cc21
InChIInChI=1S/C13H12FNO3/c1-2-17-13(16)18-12-5-8(7-15)10-4-3-9(14)6-11(10)12/h3-4,6,8,12H,2,5H2,1H3
InChIKeyCLEXVLVFFKBFRE-UHFFFAOYSA-N
MW249.24 g/mol
LogP3.05
Rot. Bonds2

About (3-cyano-6-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate

(3-cyano-6-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate (PubChem CID 69257197) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is (3-cyano-6-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate.

Molecular Properties

Compound Name(3-cyano-6-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate
PubChem CID69257197
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name(3-cyano-6-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate
SMILESCCOC(=O)OC1CC(C#N)c2ccc(F)cc21
InChIInChI=1S/C13H12FNO3/c1-2-17-13(16)18-12-5-8(7-15)10-4-3-9(14)6-11(10)12/h3-4,6,8,12H,2,5H2,1H3
InChIKeyCLEXVLVFFKBFRE-UHFFFAOYSA-N
XLogP3.05
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[Cyano-(4-fluorophenyl)methyl] ethyl carbonate
CID 11322030
[(R)-cyano-(4-fluorophenyl)methyl] ethyl carbonate
CID 11844530
[(S)-cyano-(4-fluorophenyl)methyl] ethyl carbonate
CID 102574629
(3-methyl-2,3-dihydro-1H-inden-1-yl) acetate
CID 73154259
methyl 3-[(2R,3S)-5-fluoro-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate
CID 49859014
[3-cyano-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl] ethyl carbonate
CID 69257312
(3-cyano-4-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate
CID 69257791
7-Fluoro-3,3-dimethoxy-4-methyl-1,2-dihydroindene
CID 134259072
3,3-Diethoxy-7-fluoro-4-methyl-1,2-dihydroindene
CID 134259075
4'-Fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-1-carbonitrile
CID 150804083
7-Fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-carbonitrile
CID 172487363
2-[Cyclopentyl(methoxy)methyl]-6-fluorobenzonitrile
CID 175219477

Frequently Asked Questions

What is the IUPAC name of (3-cyano-6-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate?
The IUPAC name of (3-cyano-6-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate (CID 69257197) is (3-cyano-6-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate.
What is the SMILES notation for (3-cyano-6-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate?
The canonical SMILES for (3-cyano-6-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate is CCOC(=O)OC1CC(C#N)c2ccc(F)cc21.
What is the InChIKey of (3-cyano-6-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate?
The InChIKey is CLEXVLVFFKBFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-2-17-13(16)18-12-5-8(7-15)10-4-3-9(14)6-11(10)12/h3-4,6,8,12H,2,5H2,1H3.
What are the key properties of (3-cyano-6-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate?
(3-cyano-6-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate has a molecular weight of 249.24 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-6-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate is sourced from PubChem (CID 69257197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).