1-(2-ethylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

C13H9F9O — CID 146006566

IUPAC1-(2-ethylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
SMILESCCc1ccccc1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F9O/c1-2-7-5-3-4-6-8(7)9(23)10(14,15)11(16,17)12(18,19)13(20,21)22/h3-6H,2H2,1H3
InChIKeyGTXQPUMROYUNFD-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.90
Rot. Bonds5

About 1-(2-ethylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

1-(2-ethylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one (PubChem CID 146006566) has the molecular formula C13H9F9O and a molecular weight of 352.20 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one.

Molecular Properties

Compound Name1-(2-ethylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
PubChem CID146006566
Molecular FormulaC13H9F9O
Molecular Weight352.20 g/mol
Exact Mass352.05
IUPAC Name1-(2-ethylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
SMILESCCc1ccccc1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F9O/c1-2-7-5-3-4-6-8(7)9(23)10(14,15)11(16,17)12(18,19)13(20,21)22/h3-6H,2H2,1H3
InChIKeyGTXQPUMROYUNFD-UHFFFAOYSA-N
XLogP4.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 54.90
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

1-(2-ethylphenyl)-2,2-dimethylbutan-1-one
CID 146006575
1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146009488
methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate
CID 146010980
2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluoronaphthalen-1-yl)pentan-1-one
CID 146006980
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CID 146009000
2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,4,5-trimethylphenyl)pentan-1-one
CID 146008086
N,N'-bis(2-ethylphenyl)-2,2,3,3,4,4,5,5-octafluorohexanediamide
CID 5203478
2-ethylbenzoic acid;tungsten
CID 23518478
barium(2+);bis(2-ethylbenzoate)
CID 101299927
bis(2-ethylbenzoate);lead(2+)
CID 101297382
(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
(2-ethylphenyl)-(2-fluorophenyl)methanone
CID 83393999

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The IUPAC name of 1-(2-ethylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one (CID 146006566) is 1-(2-ethylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one.
What is the SMILES notation for 1-(2-ethylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The canonical SMILES for 1-(2-ethylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one is CCc1ccccc1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2-ethylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The InChIKey is GTXQPUMROYUNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F9O/c1-2-7-5-3-4-6-8(7)9(23)10(14,15)11(16,17)12(18,19)13(20,21)22/h3-6H,2H2,1H3.
What are the key properties of 1-(2-ethylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
1-(2-ethylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one has a molecular weight of 352.20 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one is sourced from PubChem (CID 146006566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).