2-[7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propan-2-yl 2-methylprop-2-enoate

C17H19F3O2 — CID 89474742

IUPAC2-[7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C1CCc2cccc(C(F)(F)F)c21
InChIInChI=1S/C17H19F3O2/c1-10(2)15(21)22-16(3,4)12-9-8-11-6-5-7-13(14(11)12)17(18,19)20/h5-7,12H,1,8-9H2,2-4H3
InChIKeySDDQAFRVTJOLLX-UHFFFAOYSA-N
MW312.33 g/mol
LogP4.63
Rot. Bonds3

About 2-[7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propan-2-yl 2-methylprop-2-enoate

2-[7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propan-2-yl 2-methylprop-2-enoate (PubChem CID 89474742) has the molecular formula C17H19F3O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propan-2-yl 2-methylprop-2-enoate
PubChem CID89474742
Molecular FormulaC17H19F3O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name2-[7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C1CCc2cccc(C(F)(F)F)c21
InChIInChI=1S/C17H19F3O2/c1-10(2)15(21)22-16(3,4)12-9-8-11-6-5-7-13(14(11)12)17(18,19)20/h5-7,12H,1,8-9H2,2-4H3
InChIKeySDDQAFRVTJOLLX-UHFFFAOYSA-N
XLogP4.63
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 ≤ 54.63
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 2-[7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-[7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propan-2-yl 2-methylprop-2-enoate (CID 89474742) is 2-[7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-[7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)C1CCc2cccc(C(F)(F)F)c21.
What is the InChIKey of 2-[7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propan-2-yl 2-methylprop-2-enoate?
The InChIKey is SDDQAFRVTJOLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O2/c1-10(2)15(21)22-16(3,4)12-9-8-11-6-5-7-13(14(11)12)17(18,19)20/h5-7,12H,1,8-9H2,2-4H3.
What are the key properties of 2-[7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propan-2-yl 2-methylprop-2-enoate?
2-[7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 312.33 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 89474742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).