2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one

C14H11F9O — CID 146007209

IUPAC2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one
SMILESCC(C)c1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C14H11F9O/c1-7(2)8-3-5-9(6-4-8)10(24)11(15,16)12(17,18)13(19,20)14(21,22)23/h3-7H,1-2H3
InChIKeyLVRJUYYAUNSDIG-UHFFFAOYSA-N
MW366.22 g/mol
LogP5.46
Rot. Bonds5

About 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one

2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one (PubChem CID 146007209) has the molecular formula C14H11F9O and a molecular weight of 366.22 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one
PubChem CID146007209
Molecular FormulaC14H11F9O
Molecular Weight366.22 g/mol
Exact Mass366.07
IUPAC Name2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one
SMILESCC(C)c1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C14H11F9O/c1-7(2)8-3-5-9(6-4-8)10(24)11(15,16)12(17,18)13(19,20)14(21,22)23/h3-7H,1-2H3
InChIKeyLVRJUYYAUNSDIG-UHFFFAOYSA-N
XLogP5.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.22
LogP ≤ 55.46
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

2,2-difluoro-1-(4-propan-2-ylphenyl)ethanone
CID 91636257
methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate
CID 146011064
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
ethane;1-(4-propan-2-ylphenyl)ethanone
CID 143075063
2,2-dimethyl-1-(4-propan-2-ylphenyl)butan-1-one
CID 62678406
2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146008869
4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-one
CID 64565089
1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146008670
2,2,3,3,4,4,5,5,5-nonafluoro-1-(3-fluorophenyl)pentan-1-one
CID 146007001
2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 114037996
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one (CID 146007209) is 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one is CC(C)c1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one?
The InChIKey is LVRJUYYAUNSDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F9O/c1-7(2)8-3-5-9(6-4-8)10(24)11(15,16)12(17,18)13(19,20)14(21,22)23/h3-7H,1-2H3.
What are the key properties of 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one?
2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one has a molecular weight of 366.22 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one is sourced from PubChem (CID 146007209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).