1H-inden-1-yl 2,2,2-trichloroacetate

C11H7Cl3O2 — CID 134849846

IUPAC1H-inden-1-yl 2,2,2-trichloroacetate
SMILESO=C(OC1C=Cc2ccccc21)C(Cl)(Cl)Cl
InChIInChI=1S/C11H7Cl3O2/c12-11(13,14)10(15)16-9-6-5-7-3-1-2-4-8(7)9/h1-6,9H
InChIKeyDBTSSHQXDUWVNJ-UHFFFAOYSA-N
MW277.53 g/mol
LogP3.67
Rot. Bonds1

About 1H-inden-1-yl 2,2,2-trichloroacetate

1H-inden-1-yl 2,2,2-trichloroacetate (PubChem CID 134849846) has the molecular formula C11H7Cl3O2 and a molecular weight of 277.53 g/mol. Its IUPAC name is 1H-inden-1-yl 2,2,2-trichloroacetate.

Molecular Properties

Compound Name1H-inden-1-yl 2,2,2-trichloroacetate
PubChem CID134849846
Molecular FormulaC11H7Cl3O2
Molecular Weight277.53 g/mol
Exact Mass275.95
IUPAC Name1H-inden-1-yl 2,2,2-trichloroacetate
SMILESO=C(OC1C=Cc2ccccc21)C(Cl)(Cl)Cl
InChIInChI=1S/C11H7Cl3O2/c12-11(13,14)10(15)16-9-6-5-7-3-1-2-4-8(7)9/h1-6,9H
InChIKeyDBTSSHQXDUWVNJ-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H-inden-1-yl carbamate
CID 57124867
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CID 19688742
1H-inden-1-yl formate
CID 54514146
2-(5H-benzo[7]annulen-5-yloxy)-2-oxoacetic acid
CID 67025356
1H-inden-1-yl 2-propan-2-yloxybenzoate
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1-prop-2-enoxy-1H-indene
CID 166691848
1H-inden-1-yloxy(triphenyl)phosphanium
CID 139734736
1H-phenalen-1-yl prop-2-enoate
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1,2-dihydroisoquinolin-1-yl 2,2,2-trifluoroacetate
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Frequently Asked Questions

What is the IUPAC name of 1H-inden-1-yl 2,2,2-trichloroacetate?
The IUPAC name of 1H-inden-1-yl 2,2,2-trichloroacetate (CID 134849846) is 1H-inden-1-yl 2,2,2-trichloroacetate.
What is the SMILES notation for 1H-inden-1-yl 2,2,2-trichloroacetate?
The canonical SMILES for 1H-inden-1-yl 2,2,2-trichloroacetate is O=C(OC1C=Cc2ccccc21)C(Cl)(Cl)Cl.
What is the InChIKey of 1H-inden-1-yl 2,2,2-trichloroacetate?
The InChIKey is DBTSSHQXDUWVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl3O2/c12-11(13,14)10(15)16-9-6-5-7-3-1-2-4-8(7)9/h1-6,9H.
What are the key properties of 1H-inden-1-yl 2,2,2-trichloroacetate?
1H-inden-1-yl 2,2,2-trichloroacetate has a molecular weight of 277.53 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-inden-1-yl 2,2,2-trichloroacetate is sourced from PubChem (CID 134849846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).