1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one

C13H14F4O2 — CID 43801011

IUPAC1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one
SMILESCc1ccc(C(=O)C(C)OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C13H14F4O2/c1-8-3-5-10(6-4-8)11(18)9(2)19-7-13(16,17)12(14)15/h3-6,9,12H,7H2,1-2H3
InChIKeyWGDBXLARUOSEFL-UHFFFAOYSA-N
MW278.25 g/mol
LogP3.48
Rot. Bonds6

About 1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one

1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one (PubChem CID 43801011) has the molecular formula C13H14F4O2 and a molecular weight of 278.25 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one
PubChem CID43801011
Molecular FormulaC13H14F4O2
Molecular Weight278.25 g/mol
Exact Mass278.09
IUPAC Name1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one
SMILESCc1ccc(C(=O)C(C)OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C13H14F4O2/c1-8-3-5-10(6-4-8)11(18)9(2)19-7-13(16,17)12(14)15/h3-6,9,12H,7H2,1-2H3
InChIKeyWGDBXLARUOSEFL-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
The IUPAC name of 1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one (CID 43801011) is 1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one is Cc1ccc(C(=O)C(C)OCC(F)(F)C(F)F)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
The InChIKey is WGDBXLARUOSEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O2/c1-8-3-5-10(6-4-8)11(18)9(2)19-7-13(16,17)12(14)15/h3-6,9,12H,7H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one has a molecular weight of 278.25 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one is sourced from PubChem (CID 43801011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).