N-[6-(2-chloroacetyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide

C13H11ClF3NO2 — CID 18619884

IUPACN-[6-(2-chloroacetyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
SMILESO=C(CCl)c1ccc2c(c1)C(NC(=O)C(F)(F)F)CC2
InChIInChI=1S/C13H11ClF3NO2/c14-6-11(19)8-2-1-7-3-4-10(9(7)5-8)18-12(20)13(15,16)17/h1-2,5,10H,3-4,6H2,(H,18,20)
InChIKeySJDUMUAOCLZLFN-UHFFFAOYSA-N
MW305.68 g/mol
LogP2.77
Rot. Bonds3

About N-[6-(2-chloroacetyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide

N-[6-(2-chloroacetyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide (PubChem CID 18619884) has the molecular formula C13H11ClF3NO2 and a molecular weight of 305.68 g/mol. Its IUPAC name is N-[6-(2-chloroacetyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[6-(2-chloroacetyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
PubChem CID18619884
Molecular FormulaC13H11ClF3NO2
Molecular Weight305.68 g/mol
Exact Mass305.04
IUPAC NameN-[6-(2-chloroacetyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
SMILESO=C(CCl)c1ccc2c(c1)C(NC(=O)C(F)(F)F)CC2
InChIInChI=1S/C13H11ClF3NO2/c14-6-11(19)8-2-1-7-3-4-10(9(7)5-8)18-12(20)13(15,16)17/h1-2,5,10H,3-4,6H2,(H,18,20)
InChIKeySJDUMUAOCLZLFN-UHFFFAOYSA-N
XLogP2.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.68
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chloroacetyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[6-(2-chloroacetyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide (CID 18619884) is N-[6-(2-chloroacetyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[6-(2-chloroacetyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[6-(2-chloroacetyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide is O=C(CCl)c1ccc2c(c1)C(NC(=O)C(F)(F)F)CC2.
What is the InChIKey of N-[6-(2-chloroacetyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
The InChIKey is SJDUMUAOCLZLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO2/c14-6-11(19)8-2-1-7-3-4-10(9(7)5-8)18-12(20)13(15,16)17/h1-2,5,10H,3-4,6H2,(H,18,20).
What are the key properties of N-[6-(2-chloroacetyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
N-[6-(2-chloroacetyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide has a molecular weight of 305.68 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-chloroacetyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 18619884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).