2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one

C19H15F3O2 — CID 76871265

IUPAC2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=Cc2ccc(OCC(F)(F)F)cc2)CCc2ccccc21
InChIInChI=1S/C19H15F3O2/c20-19(21,22)12-24-16-9-5-13(6-10-16)11-15-8-7-14-3-1-2-4-17(14)18(15)23/h1-6,9-11H,7-8,12H2
InChIKeySWKYXSDDNNNMDN-UHFFFAOYSA-N
MW332.32 g/mol
LogP4.84
Rot. Bonds3

About 2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one

2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 76871265) has the molecular formula C19H15F3O2 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID76871265
Molecular FormulaC19H15F3O2
Molecular Weight332.32 g/mol
Exact Mass332.10
IUPAC Name2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=Cc2ccc(OCC(F)(F)F)cc2)CCc2ccccc21
InChIInChI=1S/C19H15F3O2/c20-19(21,22)12-24-16-9-5-13(6-10-16)11-15-8-7-14-3-1-2-4-17(14)18(15)23/h1-6,9-11H,7-8,12H2
InChIKeySWKYXSDDNNNMDN-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 54.84
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 2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one (CID 76871265) is 2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one is O=C1C(=Cc2ccc(OCC(F)(F)F)cc2)CCc2ccccc21.
What is the InChIKey of 2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is SWKYXSDDNNNMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O2/c20-19(21,22)12-24-16-9-5-13(6-10-16)11-15-8-7-14-3-1-2-4-17(14)18(15)23/h1-6,9-11H,7-8,12H2.
What are the key properties of 2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 332.32 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 76871265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).