(1-ethyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate

C15H15F3O2 — CID 59330968

IUPAC(1-ethyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(CC)CCc2ccccc21)C(F)(F)F
InChIInChI=1S/C15H15F3O2/c1-3-14(20-13(19)10(2)15(16,17)18)9-8-11-6-4-5-7-12(11)14/h4-7H,2-3,8-9H2,1H3
InChIKeyOQESTOPRQOOWQY-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.90
Rot. Bonds3

About (1-ethyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate

(1-ethyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 59330968) has the molecular formula C15H15F3O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is (1-ethyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(1-ethyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID59330968
Molecular FormulaC15H15F3O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name(1-ethyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(CC)CCc2ccccc21)C(F)(F)F
InChIInChI=1S/C15H15F3O2/c1-3-14(20-13(19)10(2)15(16,17)18)9-8-11-6-4-5-7-12(11)14/h4-7H,2-3,8-9H2,1H3
InChIKeyOQESTOPRQOOWQY-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.90
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-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (1-ethyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate (CID 59330968) is (1-ethyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (1-ethyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (1-ethyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(CC)CCc2ccccc21)C(F)(F)F.
What is the InChIKey of (1-ethyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is OQESTOPRQOOWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O2/c1-3-14(20-13(19)10(2)15(16,17)18)9-8-11-6-4-5-7-12(11)14/h4-7H,2-3,8-9H2,1H3.
What are the key properties of (1-ethyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate?
(1-ethyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 284.28 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 59330968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).