acetyl 2,2,2-trifluoroacetate;triphenylphosphane

C22H18F3O3P — CID 174839065

IUPACacetyl 2,2,2-trifluoroacetate;triphenylphosphane
SMILESCC(=O)OC(=O)C(F)(F)F.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C4H3F3O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2(8)10-3(9)4(5,6)7/h1-15H;1H3
InChIKeyFZRBVUAGLVTHKU-UHFFFAOYSA-N
MW418.35 g/mol
LogP4.08
Rot. Bonds3

About acetyl 2,2,2-trifluoroacetate;triphenylphosphane

acetyl 2,2,2-trifluoroacetate;triphenylphosphane (PubChem CID 174839065) has the molecular formula C22H18F3O3P and a molecular weight of 418.35 g/mol. Its IUPAC name is acetyl 2,2,2-trifluoroacetate;triphenylphosphane.

Molecular Properties

Compound Nameacetyl 2,2,2-trifluoroacetate;triphenylphosphane
PubChem CID174839065
Molecular FormulaC22H18F3O3P
Molecular Weight418.35 g/mol
Exact Mass418.09
IUPAC Nameacetyl 2,2,2-trifluoroacetate;triphenylphosphane
SMILESCC(=O)OC(=O)C(F)(F)F.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C4H3F3O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2(8)10-3(9)4(5,6)7/h1-15H;1H3
InChIKeyFZRBVUAGLVTHKU-UHFFFAOYSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze acetyl 2,2,2-trifluoroacetate;triphenylphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;acetyl 2,2,2-trifluoroacetate
CID 175408776
acetyl 2,2,2-trifluoroacetate;copper
CID 174842973
acetic acid;triphenylphosphane;hydrochloride
CID 87530977
propan-2-one;triphenylphosphane;hydrate
CID 118484852
acetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane)
CID 11967474
palladium(2+);triphenylphosphane;diacetate
CID 11554889
gold(3+);triphenylphosphane;triacetate
CID 160881940
copper(1+);tris(triphenylphosphane);acetate
CID 56954258
copper(1+);bis(triphenylphosphane);acetate
CID 175797724
acetyl 2,2,2-trifluoroacetate;nitric acid
CID 174419979
acetic acid;chlororuthenium;tris(triphenylphosphane)
CID 172641403
bis(1,1'-biphenyl);carbonic acid;bis(triphenylphosphane)
CID 173130885

Frequently Asked Questions

What is the IUPAC name of acetyl 2,2,2-trifluoroacetate;triphenylphosphane?
The IUPAC name of acetyl 2,2,2-trifluoroacetate;triphenylphosphane (CID 174839065) is acetyl 2,2,2-trifluoroacetate;triphenylphosphane.
What is the SMILES notation for acetyl 2,2,2-trifluoroacetate;triphenylphosphane?
The canonical SMILES for acetyl 2,2,2-trifluoroacetate;triphenylphosphane is CC(=O)OC(=O)C(F)(F)F.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of acetyl 2,2,2-trifluoroacetate;triphenylphosphane?
The InChIKey is FZRBVUAGLVTHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C4H3F3O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2(8)10-3(9)4(5,6)7/h1-15H;1H3.
What are the key properties of acetyl 2,2,2-trifluoroacetate;triphenylphosphane?
acetyl 2,2,2-trifluoroacetate;triphenylphosphane has a molecular weight of 418.35 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,2,2-trifluoroacetate;triphenylphosphane is sourced from PubChem (CID 174839065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).