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

C12H13F3O2 — CID 103213910

IUPAC1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESCc1cccc(CC(=O)COCC(F)(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-9-3-2-4-10(5-9)6-11(16)7-17-8-12(13,14)15/h2-5H,6-8H2,1H3
InChIKeyFZTJCPTZFWQBPP-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.69
Rot. Bonds5

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

1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one (PubChem CID 103213910) 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-2-one.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one
PubChem CID103213910
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESCc1cccc(CC(=O)COCC(F)(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-9-3-2-4-10(5-9)6-11(16)7-17-8-12(13,14)15/h2-5H,6-8H2,1H3
InChIKeyFZTJCPTZFWQBPP-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3-methylphenyl)propan-2-one
CID 132517919
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one
CID 130562184
2-(3-methylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone
CID 119101595
1-azido-3-(3-methylphenyl)propan-2-one
CID 58498099
1-tert-butylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65133870
1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55096503
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
1-(4-bromophenyl)-3-(3-methylphenyl)propan-2-one
CID 60798384
1-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799480
5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
CID 116571386
tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate
CID 59029479

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The IUPAC name of 1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one (CID 103213910) is 1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one.
What is the SMILES notation for 1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The canonical SMILES for 1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one is Cc1cccc(CC(=O)COCC(F)(F)F)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The InChIKey is FZTJCPTZFWQBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-9-3-2-4-10(5-9)6-11(16)7-17-8-12(13,14)15/h2-5H,6-8H2,1H3.
What are the key properties of 1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one has a molecular weight of 246.23 g/mol, XLogP of 2.69, 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-2-one is sourced from PubChem (CID 103213910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).