(5-cyano-1H-inden-1-yl) 2,2,2-trifluoroacetate

C12H6F3NO2 — CID 166722577

IUPAC(5-cyano-1H-inden-1-yl) 2,2,2-trifluoroacetate
SMILESN#Cc1ccc2c(c1)C=CC2OC(=O)C(F)(F)F
InChIInChI=1S/C12H6F3NO2/c13-12(14,15)11(17)18-10-4-2-8-5-7(6-16)1-3-9(8)10/h1-5,10H
InChIKeyIHSAOFQQEKPTLO-UHFFFAOYSA-N
MW253.18 g/mol
LogP2.73
Rot. Bonds1

About (5-cyano-1H-inden-1-yl) 2,2,2-trifluoroacetate

(5-cyano-1H-inden-1-yl) 2,2,2-trifluoroacetate (PubChem CID 166722577) has the molecular formula C12H6F3NO2 and a molecular weight of 253.18 g/mol. Its IUPAC name is (5-cyano-1H-inden-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(5-cyano-1H-inden-1-yl) 2,2,2-trifluoroacetate
PubChem CID166722577
Molecular FormulaC12H6F3NO2
Molecular Weight253.18 g/mol
Exact Mass253.04
IUPAC Name(5-cyano-1H-inden-1-yl) 2,2,2-trifluoroacetate
SMILESN#Cc1ccc2c(c1)C=CC2OC(=O)C(F)(F)F
InChIInChI=1S/C12H6F3NO2/c13-12(14,15)11(17)18-10-4-2-8-5-7(6-16)1-3-9(8)10/h1-5,10H
InChIKeyIHSAOFQQEKPTLO-UHFFFAOYSA-N
XLogP2.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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[(S)-cyano-(4-methylphenyl)methyl] acetate
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Frequently Asked Questions

What is the IUPAC name of (5-cyano-1H-inden-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (5-cyano-1H-inden-1-yl) 2,2,2-trifluoroacetate (CID 166722577) is (5-cyano-1H-inden-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (5-cyano-1H-inden-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (5-cyano-1H-inden-1-yl) 2,2,2-trifluoroacetate is N#Cc1ccc2c(c1)C=CC2OC(=O)C(F)(F)F.
What is the InChIKey of (5-cyano-1H-inden-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is IHSAOFQQEKPTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3NO2/c13-12(14,15)11(17)18-10-4-2-8-5-7(6-16)1-3-9(8)10/h1-5,10H.
What are the key properties of (5-cyano-1H-inden-1-yl) 2,2,2-trifluoroacetate?
(5-cyano-1H-inden-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 253.18 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-1H-inden-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 166722577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).