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

C14H13F3O2 — CID 59331070

IUPAC(1-methyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)CCc2ccccc21)C(F)(F)F
InChIInChI=1S/C14H13F3O2/c1-9(14(15,16)17)12(18)19-13(2)8-7-10-5-3-4-6-11(10)13/h3-6H,1,7-8H2,2H3
InChIKeyMGVMAUNHJRXMFG-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.51
Rot. Bonds2

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

(1-methyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 59331070) has the molecular formula C14H13F3O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is (1-methyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(1-methyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID59331070
Molecular FormulaC14H13F3O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name(1-methyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)CCc2ccccc21)C(F)(F)F
InChIInChI=1S/C14H13F3O2/c1-9(14(15,16)17)12(18)19-13(2)8-7-10-5-3-4-6-11(10)13/h3-6H,1,7-8H2,2H3
InChIKeyMGVMAUNHJRXMFG-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.51
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-methyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (1-methyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate (CID 59331070) is (1-methyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (1-methyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (1-methyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(C)CCc2ccccc21)C(F)(F)F.
What is the InChIKey of (1-methyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is MGVMAUNHJRXMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O2/c1-9(14(15,16)17)12(18)19-13(2)8-7-10-5-3-4-6-11(10)13/h3-6H,1,7-8H2,2H3.
What are the key properties of (1-methyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate?
(1-methyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 270.25 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 59331070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).