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

C13H14F4O2 — CID 103473795

IUPAC1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESCc1ccccc1CC(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C13H14F4O2/c1-9-4-2-3-5-10(9)6-11(18)7-19-8-13(16,17)12(14)15/h2-5,12H,6-8H2,1H3
InChIKeyUDGOYBDGDZSNQJ-UHFFFAOYSA-N
MW278.24 g/mol
LogP3.02
Rot. Bonds7

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

1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (PubChem CID 103473795) has the molecular formula C13H14F4O2 and a molecular weight of 278.24 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
PubChem CID103473795
Molecular FormulaC13H14F4O2
Molecular Weight278.24 g/mol
Exact Mass278.09
IUPAC Name1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESCc1ccccc1CC(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C13H14F4O2/c1-9-4-2-3-5-10(9)6-11(18)7-19-8-13(16,17)12(14)15/h2-5,12H,6-8H2,1H3
InChIKeyUDGOYBDGDZSNQJ-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 562087
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CID 12292599
Methyl 3-fluoro-2-oxo-3-phenylpropanoate
CID 10584032
Ethyl 3-phenyl-3-fluoropyruvate
CID 11095876
(Difluoromethoxy)acetophenone
CID 17995907
2-Propanone, 1-ethoxy-3-phenyl-
CID 316617
Ethyl 2-(trifluoromethyl)phenylacetate
CID 2737236
methyl (2Z)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 11218816
Ethyl 2,4-dioxo-4-(2-(trifluoromethyl)phenyl)butanoate
CID 43186912
Ethyl 4,4-difluoro-4-phenylbutanoate
CID 67245996
Cinacalcet Impurity 119
CID 71506921
Ethyl 3,3-difluoro-2-oxo-4-phenylhex-5-enoate
CID 9993153

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The IUPAC name of 1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (CID 103473795) is 1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.
What is the SMILES notation for 1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The canonical SMILES for 1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is Cc1ccccc1CC(=O)COCC(F)(F)C(F)F.
What is the InChIKey of 1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The InChIKey is UDGOYBDGDZSNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O2/c1-9-4-2-3-5-10(9)6-11(18)7-19-8-13(16,17)12(14)15/h2-5,12H,6-8H2,1H3.
What are the key properties of 1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one has a molecular weight of 278.24 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is sourced from PubChem (CID 103473795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).