[[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]amino] acetate

C12H10F3NO2 — CID 88792747

IUPAC[[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]amino] acetate
SMILESCC(=O)ON=C1CCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H10F3NO2/c1-7(17)18-16-11-5-3-8-2-4-9(6-10(8)11)12(13,14)15/h2,4,6H,3,5H2,1H3
InChIKeyZIZPYGGMNJWUGN-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.92
Rot. Bonds1

About [[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]amino] acetate

[[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]amino] acetate (PubChem CID 88792747) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is [[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]amino] acetate.

Molecular Properties

Compound Name[[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]amino] acetate
PubChem CID88792747
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name[[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]amino] acetate
SMILESCC(=O)ON=C1CCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H10F3NO2/c1-7(17)18-16-11-5-3-8-2-4-9(6-10(8)11)12(13,14)15/h2,4,6H,3,5H2,1H3
InChIKeyZIZPYGGMNJWUGN-UHFFFAOYSA-N
XLogP2.92
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]amino] acetate?
The IUPAC name of [[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]amino] acetate (CID 88792747) is [[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]amino] acetate.
What is the SMILES notation for [[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]amino] acetate?
The canonical SMILES for [[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]amino] acetate is CC(=O)ON=C1CCc2ccc(C(F)(F)F)cc21.
What is the InChIKey of [[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]amino] acetate?
The InChIKey is ZIZPYGGMNJWUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-7(17)18-16-11-5-3-8-2-4-9(6-10(8)11)12(13,14)15/h2,4,6H,3,5H2,1H3.
What are the key properties of [[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]amino] acetate?
[[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]amino] acetate has a molecular weight of 257.21 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(trifluoromethyl)-2,3-dihydroinden-1-ylidene]amino] acetate is sourced from PubChem (CID 88792747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).