1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one

C13H15F3O2 — CID 82954338

IUPAC1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one
SMILESCc1ccc(C(=O)C(C)OCCC(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-9-3-5-11(6-4-9)12(17)10(2)18-8-7-13(14,15)16/h3-6,10H,7-8H2,1-2H3
InChIKeyRAJMFBFVYPWNEW-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.54
Rot. Bonds5

About 1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one

1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one (PubChem CID 82954338) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one
PubChem CID82954338
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one
SMILESCc1ccc(C(=O)C(C)OCCC(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-9-3-5-11(6-4-9)12(17)10(2)18-8-7-13(14,15)16/h3-6,10H,7-8H2,1-2H3
InChIKeyRAJMFBFVYPWNEW-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-ethylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one
CID 82955506
1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one
CID 43801011
1-(4-methylphenyl)-2-(2-phenoxyethoxy)propan-1-one
CID 43798628
1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one
CID 82787950
(2S)-2-(3,3,3-trifluoropropoxy)propanoic acid
CID 104876409
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613
1-(4-fluorophenyl)-2-(3-methoxypropoxy)propan-1-one
CID 54936830
1-(4-fluorophenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one
CID 43800992
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848755
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 2603479
1-phenyl-2-propoxypropan-1-one
CID 43801137
1-(4-fluorophenyl)-2-(2-methylpropoxy)propan-1-one
CID 43798747

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one?
The IUPAC name of 1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one (CID 82954338) is 1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one is Cc1ccc(C(=O)C(C)OCCC(F)(F)F)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one?
The InChIKey is RAJMFBFVYPWNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-9-3-5-11(6-4-9)12(17)10(2)18-8-7-13(14,15)16/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one?
1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one has a molecular weight of 260.25 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one is sourced from PubChem (CID 82954338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).