1-(2,3-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-one

C11H9F5O — CID 91656526

IUPAC1-(2,3-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-one
SMILESCc1cccc(C(=O)C(F)(F)C(F)(F)F)c1C
InChIInChI=1S/C11H9F5O/c1-6-4-3-5-8(7(6)2)9(17)10(12,13)11(14,15)16/h3-5H,1-2H3
InChIKeyUGRTWWCPLHRPFX-UHFFFAOYSA-N
MW252.18 g/mol
LogP3.68
Rot. Bonds2

About 1-(2,3-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-one

1-(2,3-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-one (PubChem CID 91656526) has the molecular formula C11H9F5O and a molecular weight of 252.18 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-one.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-one
PubChem CID91656526
Molecular FormulaC11H9F5O
Molecular Weight252.18 g/mol
Exact Mass252.06
IUPAC Name1-(2,3-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-one
SMILESCc1cccc(C(=O)C(F)(F)C(F)(F)F)c1C
InChIInChI=1S/C11H9F5O/c1-6-4-3-5-8(7(6)2)9(17)10(12,13)11(14,15)16/h3-5H,1-2H3
InChIKeyUGRTWWCPLHRPFX-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
CID 146004397
1-(2,3-dimethylphenyl)-3,3,3-trifluoropropan-1-one
CID 62548173
1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one
CID 114970123
2,3-dimethylbenzoyl iodide
CID 87941796
fluoro 2,3-dimethylbenzoate
CID 174427719
2,3-dimethylbenzamide;ethane
CID 143389789
4-(2,3-dimethylbenzoyl)benzoic acid
CID 175457920
2,3-dimethyl-N-(2,2,2-trifluoroethoxy)benzamide
CID 81341000
1-(2,3-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 63527519
1-(2,3-dimethylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 79044813
(2,3-dimethylphenyl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105093800
(2,3-dimethylphenyl)-(4-fluorophenyl)methanone
CID 43159951

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-one?
The IUPAC name of 1-(2,3-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-one (CID 91656526) is 1-(2,3-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-one.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-one?
The canonical SMILES for 1-(2,3-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-one is Cc1cccc(C(=O)C(F)(F)C(F)(F)F)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-one?
The InChIKey is UGRTWWCPLHRPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O/c1-6-4-3-5-8(7(6)2)9(17)10(12,13)11(14,15)16/h3-5H,1-2H3.
What are the key properties of 1-(2,3-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-one?
1-(2,3-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-one has a molecular weight of 252.18 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-one is sourced from PubChem (CID 91656526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).