1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C12H13F3O2 — CID 55096503

IUPAC1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCc1cccc(C(=O)CCOCC(F)(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-9-3-2-4-10(7-9)11(16)5-6-17-8-12(13,14)15/h2-4,7H,5-6,8H2,1H3
InChIKeyFBBZBNUPUWMTCL-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.15
Rot. Bonds5

About 1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 55096503) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID55096503
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCc1cccc(C(=O)CCOCC(F)(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-9-3-2-4-10(7-9)11(16)5-6-17-8-12(13,14)15/h2-4,7H,5-6,8H2,1H3
InChIKeyFBBZBNUPUWMTCL-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55096171
1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206599
1-(4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 43793495
1-(3-methylphenyl)-3-phenoxypropan-1-one
CID 60798241
1-(3-methylphenyl)butan-1-one
CID 4304992
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819
N-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]phenyl]acetamide
CID 103206455
5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione
CID 61308565
1-(1,6-dimethylindol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206853
3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one
CID 103206653
1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103213910

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 55096503) is 1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is Cc1cccc(C(=O)CCOCC(F)(F)F)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is FBBZBNUPUWMTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-9-3-2-4-10(7-9)11(16)5-6-17-8-12(13,14)15/h2-4,7H,5-6,8H2,1H3.
What are the key properties of 1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 246.23 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 55096503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).