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

C16H17F3O2 — CID 89475145

IUPAC[1-ethyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C16H17F3O2/c1-4-15(21-14(20)10(2)3)8-7-11-9-12(16(17,18)19)5-6-13(11)15/h5-6,9H,2,4,7-8H2,1,3H3
InChIKeyYPGBAGNJPDHWFL-UHFFFAOYSA-N
MW298.30 g/mol
LogP4.38
Rot. Bonds3

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

[1-ethyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate (PubChem CID 89475145) has the molecular formula C16H17F3O2 and a molecular weight of 298.30 g/mol. Its IUPAC name is [1-ethyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-ethyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate
PubChem CID89475145
Molecular FormulaC16H17F3O2
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name[1-ethyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C16H17F3O2/c1-4-15(21-14(20)10(2)3)8-7-11-9-12(16(17,18)19)5-6-13(11)15/h5-6,9H,2,4,7-8H2,1,3H3
InChIKeyYPGBAGNJPDHWFL-UHFFFAOYSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 54.38
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-ethyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-ethyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate (CID 89475145) is [1-ethyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-ethyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-ethyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)CCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of [1-ethyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate?
The InChIKey is YPGBAGNJPDHWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O2/c1-4-15(21-14(20)10(2)3)8-7-11-9-12(16(17,18)19)5-6-13(11)15/h5-6,9H,2,4,7-8H2,1,3H3.
What are the key properties of [1-ethyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate?
[1-ethyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate has a molecular weight of 298.30 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-5-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89475145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).