(1E)-1-[8-(trifluoromethyl)-3,4-dihydro-1H-2-benzoxepin-5-ylidene]propan-2-one

C14H13F3O2 — CID 59150258

IUPAC(1E)-1-[8-(trifluoromethyl)-3,4-dihydro-1H-2-benzoxepin-5-ylidene]propan-2-one
SMILESCC(=O)/C=C1\CCOCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H13F3O2/c1-9(18)6-10-4-5-19-8-11-7-12(14(15,16)17)2-3-13(10)11/h2-3,6-7H,4-5,8H2,1H3/b10-6+
InChIKeyFESUTDFWXWSCJU-UXBLZVDNSA-N
MW270.25 g/mol
LogP3.60
Rot. Bonds1

About (1E)-1-[8-(trifluoromethyl)-3,4-dihydro-1H-2-benzoxepin-5-ylidene]propan-2-one

(1E)-1-[8-(trifluoromethyl)-3,4-dihydro-1H-2-benzoxepin-5-ylidene]propan-2-one (PubChem CID 59150258) has the molecular formula C14H13F3O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is (1E)-1-[8-(trifluoromethyl)-3,4-dihydro-1H-2-benzoxepin-5-ylidene]propan-2-one.

Molecular Properties

Compound Name(1E)-1-[8-(trifluoromethyl)-3,4-dihydro-1H-2-benzoxepin-5-ylidene]propan-2-one
PubChem CID59150258
Molecular FormulaC14H13F3O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name(1E)-1-[8-(trifluoromethyl)-3,4-dihydro-1H-2-benzoxepin-5-ylidene]propan-2-one
SMILESCC(=O)/C=C1\CCOCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H13F3O2/c1-9(18)6-10-4-5-19-8-11-7-12(14(15,16)17)2-3-13(10)11/h2-3,6-7H,4-5,8H2,1H3/b10-6+
InChIKeyFESUTDFWXWSCJU-UXBLZVDNSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.60
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 (1E)-1-[8-(trifluoromethyl)-3,4-dihydro-1H-2-benzoxepin-5-ylidene]propan-2-one?
The IUPAC name of (1E)-1-[8-(trifluoromethyl)-3,4-dihydro-1H-2-benzoxepin-5-ylidene]propan-2-one (CID 59150258) is (1E)-1-[8-(trifluoromethyl)-3,4-dihydro-1H-2-benzoxepin-5-ylidene]propan-2-one.
What is the SMILES notation for (1E)-1-[8-(trifluoromethyl)-3,4-dihydro-1H-2-benzoxepin-5-ylidene]propan-2-one?
The canonical SMILES for (1E)-1-[8-(trifluoromethyl)-3,4-dihydro-1H-2-benzoxepin-5-ylidene]propan-2-one is CC(=O)/C=C1\CCOCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of (1E)-1-[8-(trifluoromethyl)-3,4-dihydro-1H-2-benzoxepin-5-ylidene]propan-2-one?
The InChIKey is FESUTDFWXWSCJU-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H13F3O2/c1-9(18)6-10-4-5-19-8-11-7-12(14(15,16)17)2-3-13(10)11/h2-3,6-7H,4-5,8H2,1H3/b10-6+.
What are the key properties of (1E)-1-[8-(trifluoromethyl)-3,4-dihydro-1H-2-benzoxepin-5-ylidene]propan-2-one?
(1E)-1-[8-(trifluoromethyl)-3,4-dihydro-1H-2-benzoxepin-5-ylidene]propan-2-one has a molecular weight of 270.25 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[8-(trifluoromethyl)-3,4-dihydro-1H-2-benzoxepin-5-ylidene]propan-2-one is sourced from PubChem (CID 59150258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).