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

C14H11F9O — CID 146008086

IUPAC2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,4,5-trimethylphenyl)pentan-1-one
SMILESCc1cc(C)c(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C
InChIInChI=1S/C14H11F9O/c1-6-4-8(3)9(5-7(6)2)10(24)11(15,16)12(17,18)13(19,20)14(21,22)23/h4-5H,1-3H3
InChIKeyBMNMSCLQDPFCND-UHFFFAOYSA-N
MW366.22 g/mol
LogP5.26
Rot. Bonds4

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

2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,4,5-trimethylphenyl)pentan-1-one (PubChem CID 146008086) 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-(2,4,5-trimethylphenyl)pentan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,4,5-trimethylphenyl)pentan-1-one
PubChem CID146008086
Molecular FormulaC14H11F9O
Molecular Weight366.22 g/mol
Exact Mass366.07
IUPAC Name2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,4,5-trimethylphenyl)pentan-1-one
SMILESCc1cc(C)c(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C
InChIInChI=1S/C14H11F9O/c1-6-4-8(3)9(5-7(6)2)10(24)11(15,16)12(17,18)13(19,20)14(21,22)23/h4-5H,1-3H3
InChIKeyBMNMSCLQDPFCND-UHFFFAOYSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.22
LogP ≤ 55.26
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

2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-methoxy-2-methylphenyl)pentan-1-one
CID 146007229
2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
CID 114038350
1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146005832
1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146006273
1-(2-ethylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146006566
1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146011254
2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one
CID 146007209
3-chloro-2,2-dimethyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 146008095
1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146008670
1-(2,3-dichlorophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146009488
2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one
CID 146005146
2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one
CID 146009000

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,4,5-trimethylphenyl)pentan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,4,5-trimethylphenyl)pentan-1-one (CID 146008086) is 2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,4,5-trimethylphenyl)pentan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,4,5-trimethylphenyl)pentan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,4,5-trimethylphenyl)pentan-1-one is Cc1cc(C)c(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C.
What is the InChIKey of 2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,4,5-trimethylphenyl)pentan-1-one?
The InChIKey is BMNMSCLQDPFCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F9O/c1-6-4-8(3)9(5-7(6)2)10(24)11(15,16)12(17,18)13(19,20)14(21,22)23/h4-5H,1-3H3.
What are the key properties of 2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,4,5-trimethylphenyl)pentan-1-one?
2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,4,5-trimethylphenyl)pentan-1-one has a molecular weight of 366.22 g/mol, XLogP of 5.26, 4 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-(2,4,5-trimethylphenyl)pentan-1-one is sourced from PubChem (CID 146008086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).