1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one

C23H20F3OP — CID 15014407

IUPAC1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one
SMILESCCC(C(=O)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20F3OP/c1-2-21(22(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/h3-17H,2H2,1H3
InChIKeyGKIFHSZUTMGACK-UHFFFAOYSA-N
MW400.38 g/mol
LogP4.69
Rot. Bonds5

About 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one

1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one (PubChem CID 15014407) has the molecular formula C23H20F3OP and a molecular weight of 400.38 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one
PubChem CID15014407
Molecular FormulaC23H20F3OP
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one
SMILESCCC(C(=O)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20F3OP/c1-2-21(22(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/h3-17H,2H2,1H3
InChIKeyGKIFHSZUTMGACK-UHFFFAOYSA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(triphenyl-λ5-phosphanylidene)butanoate
CID 12696810
1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one
CID 10941545
4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile
CID 159827333
5-(triphenyl-lambda5-phosphanylidene)dodecan-6-one
CID 13028093
(3E)-1,1,1-trifluoro-3-[methylsulfonyl(phenyl)methylidene]pentan-2-one
CID 11120324
methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 44721250
2-(triphenyl-λ5-phosphanylidene)propanoic acid
CID 13030225
3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid
CID 122517879
2-(triphenyl-λ5-phosphanylidene)pent-4-enoic acid
CID 87257765
5-ethyl-5-hydroxy-4-phenylheptan-3-one
CID 129196616
ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate
CID 10716806
3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate
CID 2781162

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one (CID 15014407) is 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one is CCC(C(=O)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one?
The InChIKey is GKIFHSZUTMGACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3OP/c1-2-21(22(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/h3-17H,2H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one?
1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one has a molecular weight of 400.38 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one is sourced from PubChem (CID 15014407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).