[1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate

C17H19F3O2 — CID 89475139

IUPAC[1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)C)CCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H19F3O2/c1-10(2)15(21)22-16(11(3)4)8-7-12-9-13(17(18,19)20)5-6-14(12)16/h5-6,9,11H,1,7-8H2,2-4H3
InChIKeyQCOMYKNCDGZAIZ-UHFFFAOYSA-N
MW312.33 g/mol
LogP4.62
Rot. Bonds3

About [1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate

[1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate (PubChem CID 89475139) has the molecular formula C17H19F3O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is [1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate
PubChem CID89475139
Molecular FormulaC17H19F3O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name[1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)C)CCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H19F3O2/c1-10(2)15(21)22-16(11(3)4)8-7-12-9-13(17(18,19)20)5-6-14(12)16/h5-6,9,11H,1,7-8H2,2-4H3
InChIKeyQCOMYKNCDGZAIZ-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate (CID 89475139) is [1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(C)C)CCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of [1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate?
The InChIKey is QCOMYKNCDGZAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O2/c1-10(2)15(21)22-16(11(3)4)8-7-12-9-13(17(18,19)20)5-6-14(12)16/h5-6,9,11H,1,7-8H2,2-4H3.
What are the key properties of [1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate?
[1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate has a molecular weight of 312.33 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-propan-2-yl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89475139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).