1,1-diphenylbuta-1,3-dien-2-yl 2,2,2-trifluoroacetate

C18H13F3O2 — CID 101033414

IUPAC1,1-diphenylbuta-1,3-dien-2-yl 2,2,2-trifluoroacetate
SMILESC=CC(OC(=O)C(F)(F)F)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H13F3O2/c1-2-15(23-17(22)18(19,20)21)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h2-12H,1H2
InChIKeyZJLHBAODDBSYSF-UHFFFAOYSA-N
MW318.29 g/mol
LogP4.74
Rot. Bonds4

About 1,1-diphenylbuta-1,3-dien-2-yl 2,2,2-trifluoroacetate

1,1-diphenylbuta-1,3-dien-2-yl 2,2,2-trifluoroacetate (PubChem CID 101033414) has the molecular formula C18H13F3O2 and a molecular weight of 318.29 g/mol. Its IUPAC name is 1,1-diphenylbuta-1,3-dien-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,1-diphenylbuta-1,3-dien-2-yl 2,2,2-trifluoroacetate
PubChem CID101033414
Molecular FormulaC18H13F3O2
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name1,1-diphenylbuta-1,3-dien-2-yl 2,2,2-trifluoroacetate
SMILESC=CC(OC(=O)C(F)(F)F)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H13F3O2/c1-2-15(23-17(22)18(19,20)21)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h2-12H,1H2
InChIKeyZJLHBAODDBSYSF-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,1-diphenylbuta-1,3-dien-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 1,1-diphenylbuta-1,3-dien-2-yl 2,2,2-trifluoroacetate (CID 101033414) is 1,1-diphenylbuta-1,3-dien-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1,1-diphenylbuta-1,3-dien-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 1,1-diphenylbuta-1,3-dien-2-yl 2,2,2-trifluoroacetate is C=CC(OC(=O)C(F)(F)F)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1-diphenylbuta-1,3-dien-2-yl 2,2,2-trifluoroacetate?
The InChIKey is ZJLHBAODDBSYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O2/c1-2-15(23-17(22)18(19,20)21)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h2-12H,1H2.
What are the key properties of 1,1-diphenylbuta-1,3-dien-2-yl 2,2,2-trifluoroacetate?
1,1-diphenylbuta-1,3-dien-2-yl 2,2,2-trifluoroacetate has a molecular weight of 318.29 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenylbuta-1,3-dien-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 101033414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).