ethyl (2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate

C15H15F3O2 — CID 11076950

IUPACethyl (2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCCc2cccc(C(F)(F)F)c21
InChIInChI=1S/C15H15F3O2/c1-2-20-13(19)9-11-7-3-5-10-6-4-8-12(14(10)11)15(16,17)18/h4,6,8-9H,2-3,5,7H2,1H3/b11-9+
InChIKeyBQKDNTJJIHCBRG-PKNBQFBNSA-N
MW284.28 g/mol
LogP3.99
Rot. Bonds2

About ethyl (2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate

ethyl (2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate (PubChem CID 11076950) has the molecular formula C15H15F3O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is ethyl (2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate
PubChem CID11076950
Molecular FormulaC15H15F3O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Nameethyl (2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCCc2cccc(C(F)(F)F)c21
InChIInChI=1S/C15H15F3O2/c1-2-20-13(19)9-11-7-3-5-10-6-4-8-12(14(10)11)15(16,17)18/h4,6,8-9H,2-3,5,7H2,1H3/b11-9+
InChIKeyBQKDNTJJIHCBRG-PKNBQFBNSA-N
XLogP3.99
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 ≤ 53.99
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate (CID 11076950) is ethyl (2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate is CCOC(=O)/C=C1\CCCc2cccc(C(F)(F)F)c21.
What is the InChIKey of ethyl (2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate?
The InChIKey is BQKDNTJJIHCBRG-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H15F3O2/c1-2-20-13(19)9-11-7-3-5-10-6-4-8-12(14(10)11)15(16,17)18/h4,6,8-9H,2-3,5,7H2,1H3/b11-9+.
What are the key properties of ethyl (2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate?
ethyl (2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate has a molecular weight of 284.28 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]acetate is sourced from PubChem (CID 11076950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).