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

C13H13ClF3NO — CID 87886270

IUPACN-[6-(2-chloroethyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCc2ccc(CCCl)cc21)C(F)(F)F
InChIInChI=1S/C13H13ClF3NO/c14-6-5-8-1-2-9-3-4-11(10(9)7-8)18-12(19)13(15,16)17/h1-2,7,11H,3-6H2,(H,18,19)
InChIKeyZJXFRHFTUROLML-UHFFFAOYSA-N
MW291.70 g/mol
LogP3.13
Rot. Bonds3

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

N-[6-(2-chloroethyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide (PubChem CID 87886270) has the molecular formula C13H13ClF3NO and a molecular weight of 291.70 g/mol. Its IUPAC name is N-[6-(2-chloroethyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[6-(2-chloroethyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
PubChem CID87886270
Molecular FormulaC13H13ClF3NO
Molecular Weight291.70 g/mol
Exact Mass291.06
IUPAC NameN-[6-(2-chloroethyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCc2ccc(CCCl)cc21)C(F)(F)F
InChIInChI=1S/C13H13ClF3NO/c14-6-5-8-1-2-9-3-4-11(10(9)7-8)18-12(19)13(15,16)17/h1-2,7,11H,3-6H2,(H,18,19)
InChIKeyZJXFRHFTUROLML-UHFFFAOYSA-N
XLogP3.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-chloroethyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[6-(2-chloroethyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide (CID 87886270) is N-[6-(2-chloroethyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[6-(2-chloroethyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[6-(2-chloroethyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide is O=C(NC1CCc2ccc(CCCl)cc21)C(F)(F)F.
What is the InChIKey of N-[6-(2-chloroethyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
The InChIKey is ZJXFRHFTUROLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO/c14-6-5-8-1-2-9-3-4-11(10(9)7-8)18-12(19)13(15,16)17/h1-2,7,11H,3-6H2,(H,18,19).
What are the key properties of N-[6-(2-chloroethyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide?
N-[6-(2-chloroethyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide has a molecular weight of 291.70 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-chloroethyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87886270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).