4,4,4-trifluoro-1-phosphonato-2-(2,2,2-trifluoroethyl)butan-1-one

C6H5F6O4P-2 — CID 154069604

IUPAC4,4,4-trifluoro-1-phosphonato-2-(2,2,2-trifluoroethyl)butan-1-one
SMILESO=C(C(CC(F)(F)F)CC(F)(F)F)P(=O)([O-])[O-]
InChIInChI=1S/C6H7F6O4P/c7-5(8,9)1-3(2-6(10,11)12)4(13)17(14,15)16/h3H,1-2H2,(H2,14,15,16)/p-2
InChIKeyTZOYYWKEHVLXGM-UHFFFAOYSA-L
MW286.06 g/mol
LogP0.95
Rot. Bonds4

About 4,4,4-trifluoro-1-phosphonato-2-(2,2,2-trifluoroethyl)butan-1-one

4,4,4-trifluoro-1-phosphonato-2-(2,2,2-trifluoroethyl)butan-1-one (PubChem CID 154069604) has the molecular formula C6H5F6O4P-2 and a molecular weight of 286.06 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-phosphonato-2-(2,2,2-trifluoroethyl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-phosphonato-2-(2,2,2-trifluoroethyl)butan-1-one
PubChem CID154069604
Molecular FormulaC6H5F6O4P-2
Molecular Weight286.06 g/mol
Exact Mass285.98
IUPAC Name4,4,4-trifluoro-1-phosphonato-2-(2,2,2-trifluoroethyl)butan-1-one
SMILESO=C(C(CC(F)(F)F)CC(F)(F)F)P(=O)([O-])[O-]
InChIInChI=1S/C6H7F6O4P/c7-5(8,9)1-3(2-6(10,11)12)4(13)17(14,15)16/h3H,1-2H2,(H2,14,15,16)/p-2
InChIKeyTZOYYWKEHVLXGM-UHFFFAOYSA-L
XLogP0.95
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.06
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid
CID 22270252
4,4,4-trifluoro-2-phosphonobutanoic acid
CID 90279964
(2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid
CID 140641389
(2R)-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid
CID 129371887
5,5,5-trifluoro-3-(2-hydroxyethyl)pentan-2-one
CID 103343915
1,1,1,5,5,5-hexafluoropentan-3-yl carbonate
CID 154064218
1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate
CID 87107506
2,4,4,4-tetrafluorobutanoic acid
CID 24794893
3-amino-5,5,5-trifluoro-2-oxopentanamide
CID 151532449
4,4,4-trifluoro-2-iodobutanoic acid
CID 19436674
(2R)-4,4,4-trifluoro-2-sulfanylbutanoic acid
CID 11435220
(3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid
CID 150136088

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-phosphonato-2-(2,2,2-trifluoroethyl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-phosphonato-2-(2,2,2-trifluoroethyl)butan-1-one (CID 154069604) is 4,4,4-trifluoro-1-phosphonato-2-(2,2,2-trifluoroethyl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-phosphonato-2-(2,2,2-trifluoroethyl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-phosphonato-2-(2,2,2-trifluoroethyl)butan-1-one is O=C(C(CC(F)(F)F)CC(F)(F)F)P(=O)([O-])[O-].
What is the InChIKey of 4,4,4-trifluoro-1-phosphonato-2-(2,2,2-trifluoroethyl)butan-1-one?
The InChIKey is TZOYYWKEHVLXGM-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H7F6O4P/c7-5(8,9)1-3(2-6(10,11)12)4(13)17(14,15)16/h3H,1-2H2,(H2,14,15,16)/p-2.
What are the key properties of 4,4,4-trifluoro-1-phosphonato-2-(2,2,2-trifluoroethyl)butan-1-one?
4,4,4-trifluoro-1-phosphonato-2-(2,2,2-trifluoroethyl)butan-1-one has a molecular weight of 286.06 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-phosphonato-2-(2,2,2-trifluoroethyl)butan-1-one is sourced from PubChem (CID 154069604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).