[3-cyano-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl] ethyl carbonate

C14H12F3NO3 — CID 69257312

IUPAC[3-cyano-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl] ethyl carbonate
SMILESCCOC(=O)OC1CC(C#N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H12F3NO3/c1-2-20-13(19)21-12-5-8(7-18)10-4-3-9(6-11(10)12)14(15,16)17/h3-4,6,8,12H,2,5H2,1H3
InChIKeyUDQBRUVDGXEJDK-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.93
Rot. Bonds2

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

[3-cyano-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl] ethyl carbonate (PubChem CID 69257312) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is [3-cyano-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-cyano-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl] ethyl carbonate
PubChem CID69257312
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name[3-cyano-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl] ethyl carbonate
SMILESCCOC(=O)OC1CC(C#N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H12F3NO3/c1-2-20-13(19)21-12-5-8(7-18)10-4-3-9(6-11(10)12)14(15,16)17/h3-4,6,8,12H,2,5H2,1H3
InChIKeyUDQBRUVDGXEJDK-UHFFFAOYSA-N
XLogP3.93
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-cyano-6-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate
CID 69257197
(3-cyano-4-fluoro-2,3-dihydro-1H-inden-1-yl) ethyl carbonate
CID 69257791
4'-Fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-1-carbonitrile
CID 150804083
2-(Methoxymethoxymethyl)-6-methyl-3-(trifluoromethyl)benzonitrile
CID 157722215
(5S,8R)-8-[(1S)-2,2-difluoro-1-(methoxymethoxy)-7-methyl-1,3-dihydroinden-4-yl]-3,5-difluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 157759127
(5-cyano-1H-inden-1-yl) 2,2,2-trifluoroacetate
CID 166722577
7-Fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-carbonitrile
CID 172487363
7-fluoro-3-methoxy-2,3-dihydro-1H-indene-4-carbonitrile
CID 176367317
[Cyano-(2,3-dimethylphenyl)methyl] ethyl carbonate
CID 134870705
(S)-2-[4-(Trifluoromethyl)phenyl]-2-(ethoxycarbonyloxy)acetonitrile
CID 11173344
[(R)-cyano-[4-(trifluoromethyl)phenyl]methyl] ethyl carbonate
CID 24877410
[Cyano-[2-(trifluoromethyl)phenyl]methyl] ethyl carbonate
CID 56950806

Frequently Asked Questions

What is the IUPAC name of [3-cyano-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl] ethyl carbonate?
The IUPAC name of [3-cyano-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl] ethyl carbonate (CID 69257312) is [3-cyano-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl] ethyl carbonate.
What is the SMILES notation for [3-cyano-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl] ethyl carbonate?
The canonical SMILES for [3-cyano-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl] ethyl carbonate is CCOC(=O)OC1CC(C#N)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of [3-cyano-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl] ethyl carbonate?
The InChIKey is UDQBRUVDGXEJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c1-2-20-13(19)21-12-5-8(7-18)10-4-3-9(6-11(10)12)14(15,16)17/h3-4,6,8,12H,2,5H2,1H3.
What are the key properties of [3-cyano-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl] ethyl carbonate?
[3-cyano-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl] ethyl carbonate has a molecular weight of 299.25 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl] ethyl carbonate is sourced from PubChem (CID 69257312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).