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

C13H9F9O2 — CID 146007229

IUPAC2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-methoxy-2-methylphenyl)pentan-1-one
SMILESCOc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1
InChIInChI=1S/C13H9F9O2/c1-6-5-7(24-2)3-4-8(6)9(23)10(14,15)11(16,17)12(18,19)13(20,21)22/h3-5H,1-2H3
InChIKeyRQIXJUSBWRDRKS-UHFFFAOYSA-N
MW368.20 g/mol
LogP4.65
Rot. Bonds5

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

2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-methoxy-2-methylphenyl)pentan-1-one (PubChem CID 146007229) has the molecular formula C13H9F9O2 and a molecular weight of 368.20 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-methoxy-2-methylphenyl)pentan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-methoxy-2-methylphenyl)pentan-1-one
PubChem CID146007229
Molecular FormulaC13H9F9O2
Molecular Weight368.20 g/mol
Exact Mass368.05
IUPAC Name2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-methoxy-2-methylphenyl)pentan-1-one
SMILESCOc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1
InChIInChI=1S/C13H9F9O2/c1-6-5-7(24-2)3-4-8(6)9(23)10(14,15)11(16,17)12(18,19)13(20,21)22/h3-5H,1-2H3
InChIKeyRQIXJUSBWRDRKS-UHFFFAOYSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146006273
2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,4,5-trimethylphenyl)pentan-1-one
CID 146008086
2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one
CID 146005146
2-(diethylamino)-1-(4-methoxy-2-methylphenyl)-2-methylpropan-1-one
CID 79053325
4-methoxy-2-methyl-1-[1,2,2-tris(4-methoxy-2-methylphenyl)ethenyl]benzene
CID 102177256
2,2,3,3,3-pentafluoro-1-(6-methoxynaphthalen-2-yl)propan-1-one
CID 103750502
2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)-5-methoxybenzoic acid
CID 139811436
(3,5-dimethoxyphenyl)-(4-methoxy-2-methylphenyl)methanone
CID 114965510
N-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
CID 19177842
2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide
CID 91715409
(4-methoxy-2-methylphenyl)-[2-(trifluoromethyl)cyclohexyl]methanone
CID 105084741
2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
CID 114038350

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-methoxy-2-methylphenyl)pentan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-methoxy-2-methylphenyl)pentan-1-one (CID 146007229) is 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-methoxy-2-methylphenyl)pentan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-methoxy-2-methylphenyl)pentan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-methoxy-2-methylphenyl)pentan-1-one is COc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1.
What is the InChIKey of 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-methoxy-2-methylphenyl)pentan-1-one?
The InChIKey is RQIXJUSBWRDRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F9O2/c1-6-5-7(24-2)3-4-8(6)9(23)10(14,15)11(16,17)12(18,19)13(20,21)22/h3-5H,1-2H3.
What are the key properties of 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-methoxy-2-methylphenyl)pentan-1-one?
2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-methoxy-2-methylphenyl)pentan-1-one has a molecular weight of 368.20 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-methoxy-2-methylphenyl)pentan-1-one is sourced from PubChem (CID 146007229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).