1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one

C11H9F4O4P-2 — CID 151049471

IUPAC1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one
SMILESCC(C)(C(=O)c1ccc(F)cc1C(F)(F)F)P(=O)([O-])[O-]
InChIInChI=1S/C11H11F4O4P/c1-10(2,20(17,18)19)9(16)7-4-3-6(12)5-8(7)11(13,14)15/h3-5H,1-2H3,(H2,17,18,19)/p-2
InChIKeyMDURWJPIUZXCQK-UHFFFAOYSA-L
MW312.16 g/mol
LogP1.72
Rot. Bonds3

About 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one

1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one (PubChem CID 151049471) has the molecular formula C11H9F4O4P-2 and a molecular weight of 312.16 g/mol. Its IUPAC name is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one.

Molecular Properties

Compound Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one
PubChem CID151049471
Molecular FormulaC11H9F4O4P-2
Molecular Weight312.16 g/mol
Exact Mass312.02
IUPAC Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one
SMILESCC(C)(C(=O)c1ccc(F)cc1C(F)(F)F)P(=O)([O-])[O-]
InChIInChI=1S/C11H11F4O4P/c1-10(2,20(17,18)19)9(16)7-4-3-6(12)5-8(7)11(13,14)15/h3-5H,1-2H3,(H2,17,18,19)/p-2
InChIKeyMDURWJPIUZXCQK-UHFFFAOYSA-L
XLogP1.72
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one?
The IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one (CID 151049471) is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one.
What is the SMILES notation for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one?
The canonical SMILES for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one is CC(C)(C(=O)c1ccc(F)cc1C(F)(F)F)P(=O)([O-])[O-].
What is the InChIKey of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one?
The InChIKey is MDURWJPIUZXCQK-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H11F4O4P/c1-10(2,20(17,18)19)9(16)7-4-3-6(12)5-8(7)11(13,14)15/h3-5H,1-2H3,(H2,17,18,19)/p-2.
What are the key properties of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one?
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one has a molecular weight of 312.16 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one is sourced from PubChem (CID 151049471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).