4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one

C13H15F3O2 — CID 83057195

IUPAC4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one
SMILESCOc1c(C)cc(C(=O)CCC(F)(F)F)cc1C
InChIInChI=1S/C13H15F3O2/c1-8-6-10(7-9(2)12(8)18-3)11(17)4-5-13(14,15)16/h6-7H,4-5H2,1-3H3
InChIKeyBLACTCKWQPOVSG-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.84
Rot. Bonds4

About 4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one

4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one (PubChem CID 83057195) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one
PubChem CID83057195
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one
SMILESCOc1c(C)cc(C(=O)CCC(F)(F)F)cc1C
InChIInChI=1S/C13H15F3O2/c1-8-6-10(7-9(2)12(8)18-3)11(17)4-5-13(14,15)16/h6-7H,4-5H2,1-3H3
InChIKeyBLACTCKWQPOVSG-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one
CID 116830914
2-amino-1-(4-methoxy-3,5-dimethylphenyl)ethanone
CID 82401990
1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one
CID 114329558
4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
CID 113370093
2-amino-1-(4-methoxy-3,5-dimethylphenyl)-2-methylpropan-1-one
CID 96607143
2-cyclopropyl-1-(4-methoxy-3,5-dimethylphenyl)ethanone
CID 83057486
3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 64552924
4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918457
4-methoxy-3,5-dimethylbenzenecarbothioic S-acid
CID 116918890
1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one
CID 107502589
1-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 170996803
2-(1-methoxycyclobutyl)-1-(4-methoxy-3,5-dimethylphenyl)ethanone
CID 103556021

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one (CID 83057195) is 4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one is COc1c(C)cc(C(=O)CCC(F)(F)F)cc1C.
What is the InChIKey of 4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one?
The InChIKey is BLACTCKWQPOVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-8-6-10(7-9(2)12(8)18-3)11(17)4-5-13(14,15)16/h6-7H,4-5H2,1-3H3.
What are the key properties of 4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one?
4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one has a molecular weight of 260.25 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one is sourced from PubChem (CID 83057195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).