4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one

C13H15F3O2 — CID 113370093

IUPAC4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
SMILESCOc1cc(C)c(C(=O)CCC(F)(F)F)cc1C
InChIInChI=1S/C13H15F3O2/c1-8-7-12(18-3)9(2)6-10(8)11(17)4-5-13(14,15)16/h6-7H,4-5H2,1-3H3
InChIKeyDAPLQGVBLXHVPR-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.84
Rot. Bonds4

About 4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one

4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one (PubChem CID 113370093) 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-2,5-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
PubChem CID113370093
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
SMILESCOc1cc(C)c(C(=O)CCC(F)(F)F)cc1C
InChIInChI=1S/C13H15F3O2/c1-8-7-12(18-3)9(2)6-10(8)11(17)4-5-13(14,15)16/h6-7H,4-5H2,1-3H3
InChIKeyDAPLQGVBLXHVPR-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

4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione
CID 98579550
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157
3-ethoxy-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
CID 105127255
3-cyclohexyl-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
CID 115797651
2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
CID 114038350
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione
CID 94262228
5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 115792191
4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one
CID 83057195
1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one
CID 98015233
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-1-one
CID 79954422
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one
CID 102752652

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one (CID 113370093) is 4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one is COc1cc(C)c(C(=O)CCC(F)(F)F)cc1C.
What is the InChIKey of 4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one?
The InChIKey is DAPLQGVBLXHVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-8-7-12(18-3)9(2)6-10(8)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-2,5-dimethylphenyl)butan-1-one?
4,4,4-trifluoro-1-(4-methoxy-2,5-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-2,5-dimethylphenyl)butan-1-one is sourced from PubChem (CID 113370093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).