2,2,2-trifluoroacetate;triphenyl-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)phosphanium

C25H21F6O3P — CID 10097977

IUPAC2,2,2-trifluoroacetate;triphenyl-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)phosphanium
SMILESCC(C)(C(=O)C(F)(F)F)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H21F3OP.C2HF3O2/c1-22(2,21(27)23(24,25)26)28(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;3-2(4,5)1(6)7/h3-17H,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyKHVZYZHZSKXPSJ-UHFFFAOYSA-M
MW514.40 g/mol
LogP4.19
Rot. Bonds5

About 2,2,2-trifluoroacetate;triphenyl-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)phosphanium

2,2,2-trifluoroacetate;triphenyl-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)phosphanium (PubChem CID 10097977) has the molecular formula C25H21F6O3P and a molecular weight of 514.40 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;triphenyl-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)phosphanium.

Molecular Properties

Compound Name2,2,2-trifluoroacetate;triphenyl-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)phosphanium
PubChem CID10097977
Molecular FormulaC25H21F6O3P
Molecular Weight514.40 g/mol
Exact Mass514.11
IUPAC Name2,2,2-trifluoroacetate;triphenyl-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)phosphanium
SMILESCC(C)(C(=O)C(F)(F)F)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H21F3OP.C2HF3O2/c1-22(2,21(27)23(24,25)26)28(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;3-2(4,5)1(6)7/h3-17H,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyKHVZYZHZSKXPSJ-UHFFFAOYSA-M
XLogP4.19
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

phenylphosphanium;2,2,2-trifluoroacetate
CID 162300055
bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172792663
(2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate
CID 101271066
triphenyl(trifluoromethyl)phosphanium bromide
CID 175212392
ethane;methane;1,1,1-trifluoroethane;tribenzoate
CID 157495316
1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one
CID 71347290
lithium;acetic acid;2,2,2-trifluoroacetate
CID 89314712
3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
CID 89462839
3-[[2-(dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
CID 89462842
bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172778932
1,2-dimethylpyridin-1-ium;2,2,2-trifluoroacetate
CID 67299143
2,2,2-trifluoroacetate acetate
CID 19379527

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetate;triphenyl-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)phosphanium?
The IUPAC name of 2,2,2-trifluoroacetate;triphenyl-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)phosphanium (CID 10097977) is 2,2,2-trifluoroacetate;triphenyl-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)phosphanium.
What is the SMILES notation for 2,2,2-trifluoroacetate;triphenyl-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)phosphanium?
The canonical SMILES for 2,2,2-trifluoroacetate;triphenyl-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)phosphanium is CC(C)(C(=O)C(F)(F)F)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetate;triphenyl-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)phosphanium?
The InChIKey is KHVZYZHZSKXPSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21F3OP.C2HF3O2/c1-22(2,21(27)23(24,25)26)28(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;3-2(4,5)1(6)7/h3-17H,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 2,2,2-trifluoroacetate;triphenyl-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)phosphanium?
2,2,2-trifluoroacetate;triphenyl-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)phosphanium has a molecular weight of 514.40 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetate;triphenyl-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)phosphanium is sourced from PubChem (CID 10097977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).