5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid

C13H10F6O3 — CID 146004397

IUPAC5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
SMILESCc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)c1C
InChIInChI=1S/C13H10F6O3/c1-6-4-3-5-8(7(6)2)9(20)11(14,15)13(18,19)12(16,17)10(21)22/h3-5H,1-2H3,(H,21,22)
InChIKeyMEFKSCRODNBCPG-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.48
Rot. Bonds5

About 5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid

5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid (PubChem CID 146004397) has the molecular formula C13H10F6O3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
PubChem CID146004397
Molecular FormulaC13H10F6O3
Molecular Weight328.21 g/mol
Exact Mass328.05
IUPAC Name5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
SMILESCc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)c1C
InChIInChI=1S/C13H10F6O3/c1-6-4-3-5-8(7(6)2)9(20)11(14,15)13(18,19)12(16,17)10(21)22/h3-5H,1-2H3,(H,21,22)
InChIKeyMEFKSCRODNBCPG-UHFFFAOYSA-N
XLogP3.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-one
CID 91656526
1-(2,3-dimethylphenyl)-3,3,3-trifluoropropan-1-one
CID 62548173
1-(2,3-dimethylphenyl)-2-methyl-2-methylsulfonylpropan-1-one
CID 114970123
4-(2,3-dimethylbenzoyl)benzoic acid
CID 175457920
2,3-dimethylbenzoyl iodide
CID 87941796
3-[(2,3-dimethylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172550
2,3-dimethyl-N-(2,2,2-trifluoroethoxy)benzamide
CID 81341000
1-(2,3-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 63527519
ethane;N,2,3-trimethylbenzamide
CID 178108869
bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione)
CID 173395381
fluoro 2,3-dimethylbenzoate
CID 174427719
2,3-dimethylbenzohydrazide
CID 16790549

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
The IUPAC name of 5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid (CID 146004397) is 5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid.
What is the SMILES notation for 5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
The canonical SMILES for 5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid is Cc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)c1C.
What is the InChIKey of 5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
The InChIKey is MEFKSCRODNBCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6O3/c1-6-4-3-5-8(7(6)2)9(20)11(14,15)13(18,19)12(16,17)10(21)22/h3-5H,1-2H3,(H,21,22).
What are the key properties of 5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid has a molecular weight of 328.21 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylphenyl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid is sourced from PubChem (CID 146004397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).