1-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propan-1-one

C12H13F3O2 — CID 116692171

IUPAC1-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propan-1-one
SMILESCC(OCCC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-9(12(13,14)15)17-8-7-11(16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyYHBGJHKGEDJCBC-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.23
Rot. Bonds5

About 1-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propan-1-one

1-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propan-1-one (PubChem CID 116692171) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propan-1-one.

Molecular Properties

Compound Name1-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propan-1-one
PubChem CID116692171
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name1-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propan-1-one
SMILESCC(OCCC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-9(12(13,14)15)17-8-7-11(16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyYHBGJHKGEDJCBC-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-methylbutan-2-yloxy)-1-phenylpropan-1-one
CID 116692176
3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid
CID 65439316
3-methoxy-1-phenylpropan-1-one
CID 10942788
1-phenyl-4-propoxyhexan-1-one
CID 57063907
trimethyl-[2-(3-oxo-3-phenylpropoxy)phenyl]phosphanium
CID 121316835
(3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate
CID 70462987
(3-oxo-3-phenylpropyl) hydrogen sulfite
CID 174749315
4-chloro-1-phenylpentan-1-one
CID 14472970
5-hydroxy-1-phenylhexane-1,4-dione
CID 102259650
2-methyl-5-oxo-5-phenylpentanoic acid
CID 13462808
(4R)-4-[benzyl(methyl)amino]-5,5,5-trifluoro-1-phenylpentan-1-one
CID 10497008
1-phenylbutan-1-one
CID 10315

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propan-1-one?
The IUPAC name of 1-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propan-1-one (CID 116692171) is 1-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propan-1-one.
What is the SMILES notation for 1-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propan-1-one?
The canonical SMILES for 1-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propan-1-one is CC(OCCC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propan-1-one?
The InChIKey is YHBGJHKGEDJCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-9(12(13,14)15)17-8-7-11(16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 1-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propan-1-one?
1-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propan-1-one has a molecular weight of 246.23 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(1,1,1-trifluoropropan-2-yloxy)propan-1-one is sourced from PubChem (CID 116692171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).