2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one

C12H11F5O2 — CID 114038350

IUPAC2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
SMILESCOc1cc(C)c(C(=O)C(F)(F)C(F)(F)F)cc1C
InChIInChI=1S/C12H11F5O2/c1-6-5-9(19-3)7(2)4-8(6)10(18)11(13,14)12(15,16)17/h4-5H,1-3H3
InChIKeyUXKBOEGUQQDOFF-UHFFFAOYSA-N
MW282.21 g/mol
LogP3.69
Rot. Bonds3

About 2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one

2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one (PubChem CID 114038350) has the molecular formula C12H11F5O2 and a molecular weight of 282.21 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
PubChem CID114038350
Molecular FormulaC12H11F5O2
Molecular Weight282.21 g/mol
Exact Mass282.07
IUPAC Name2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
SMILESCOc1cc(C)c(C(=O)C(F)(F)C(F)(F)F)cc1C
InChIInChI=1S/C12H11F5O2/c1-6-5-9(19-3)7(2)4-8(6)10(18)11(13,14)12(15,16)17/h4-5H,1-3H3
InChIKeyUXKBOEGUQQDOFF-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 53.69
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

4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
CID 113370093
2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,4,5-trimethylphenyl)pentan-1-one
CID 146008086
4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione
CID 98579550
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043
1-(2,5-dichloro-4-methoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-one
CID 114038014
1-(4,5-dimethoxy-2-methylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 116920399
N-tert-butyl-4-methoxy-2,5-dimethylbenzamide
CID 110761615
4-methoxy-2,5-dimethylbenzoyl cyanide
CID 116918954
2-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)-2-methylpropan-1-one
CID 116920372
1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione
CID 82129213
4-methoxy-2,5-dimethyl-N-propan-2-ylbenzamide
CID 110761568
methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate
CID 116843208

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one (CID 114038350) is 2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one is COc1cc(C)c(C(=O)C(F)(F)C(F)(F)F)cc1C.
What is the InChIKey of 2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one?
The InChIKey is UXKBOEGUQQDOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O2/c1-6-5-9(19-3)7(2)4-8(6)10(18)11(13,14)12(15,16)17/h4-5H,1-3H3.
What are the key properties of 2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one?
2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one has a molecular weight of 282.21 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one is sourced from PubChem (CID 114038350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).