(1-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-(trifluoromethyl)prop-2-enoate

C15H15F3O2 — CID 59331020

IUPAC(1-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)CCCc2ccccc21)C(F)(F)F
InChIInChI=1S/C15H15F3O2/c1-10(15(16,17)18)13(19)20-14(2)9-5-7-11-6-3-4-8-12(11)14/h3-4,6,8H,1,5,7,9H2,2H3
InChIKeyOZVXHFUWTWULJM-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.90
Rot. Bonds2

About (1-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-(trifluoromethyl)prop-2-enoate

(1-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 59331020) has the molecular formula C15H15F3O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is (1-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(1-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID59331020
Molecular FormulaC15H15F3O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name(1-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)CCCc2ccccc21)C(F)(F)F
InChIInChI=1S/C15H15F3O2/c1-10(15(16,17)18)13(19)20-14(2)9-5-7-11-6-3-4-8-12(11)14/h3-4,6,8H,1,5,7,9H2,2H3
InChIKeyOZVXHFUWTWULJM-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (1-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-(trifluoromethyl)prop-2-enoate (CID 59331020) is (1-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (1-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (1-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(C)CCCc2ccccc21)C(F)(F)F.
What is the InChIKey of (1-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is OZVXHFUWTWULJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O2/c1-10(15(16,17)18)13(19)20-14(2)9-5-7-11-6-3-4-8-12(11)14/h3-4,6,8H,1,5,7,9H2,2H3.
What are the key properties of (1-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-(trifluoromethyl)prop-2-enoate?
(1-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 284.28 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 59331020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).