[6-(acetyloxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl acetate

C17H18F3NO5 — CID 21221815

IUPAC[6-(acetyloxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl acetate
SMILESCC(=O)OCc1cc2c(cc1COC(C)=O)CC(NC(=O)C(F)(F)F)C2
InChIInChI=1S/C17H18F3NO5/c1-9(22)25-7-13-3-11-5-15(21-16(24)17(18,19)20)6-12(11)4-14(13)8-26-10(2)23/h3-4,15H,5-8H2,1-2H3,(H,21,24)
InChIKeyKLLKYHHHDQNXBL-UHFFFAOYSA-N
MW373.33 g/mol
LogP1.96
Rot. Bonds5

About [6-(acetyloxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl acetate

[6-(acetyloxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl acetate (PubChem CID 21221815) has the molecular formula C17H18F3NO5 and a molecular weight of 373.33 g/mol. Its IUPAC name is [6-(acetyloxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl acetate.

Molecular Properties

Compound Name[6-(acetyloxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl acetate
PubChem CID21221815
Molecular FormulaC17H18F3NO5
Molecular Weight373.33 g/mol
Exact Mass373.11
IUPAC Name[6-(acetyloxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl acetate
SMILESCC(=O)OCc1cc2c(cc1COC(C)=O)CC(NC(=O)C(F)(F)F)C2
InChIInChI=1S/C17H18F3NO5/c1-9(22)25-7-13-3-11-5-15(21-16(24)17(18,19)20)6-12(11)4-14(13)8-26-10(2)23/h3-4,15H,5-8H2,1-2H3,(H,21,24)
InChIKeyKLLKYHHHDQNXBL-UHFFFAOYSA-N
XLogP1.96
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(acetyloxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl acetate?
The IUPAC name of [6-(acetyloxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl acetate (CID 21221815) is [6-(acetyloxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl acetate.
What is the SMILES notation for [6-(acetyloxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl acetate?
The canonical SMILES for [6-(acetyloxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl acetate is CC(=O)OCc1cc2c(cc1COC(C)=O)CC(NC(=O)C(F)(F)F)C2.
What is the InChIKey of [6-(acetyloxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl acetate?
The InChIKey is KLLKYHHHDQNXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO5/c1-9(22)25-7-13-3-11-5-15(21-16(24)17(18,19)20)6-12(11)4-14(13)8-26-10(2)23/h3-4,15H,5-8H2,1-2H3,(H,21,24).
What are the key properties of [6-(acetyloxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl acetate?
[6-(acetyloxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl acetate has a molecular weight of 373.33 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(acetyloxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl acetate is sourced from PubChem (CID 21221815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).