2-[3-(trifluoromethyl)phenoxy]pentan-3-one

C12H13F3O2 — CID 64868237

IUPAC2-[3-(trifluoromethyl)phenoxy]pentan-3-one
SMILESCCC(=O)C(C)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-3-11(16)8(2)17-10-6-4-5-9(7-10)12(13,14)15/h4-8H,3H2,1-2H3
InChIKeyOIJPASQBPPKZQJ-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.45
Rot. Bonds4

About 2-[3-(trifluoromethyl)phenoxy]pentan-3-one

2-[3-(trifluoromethyl)phenoxy]pentan-3-one (PubChem CID 64868237) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenoxy]pentan-3-one.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenoxy]pentan-3-one
PubChem CID64868237
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name2-[3-(trifluoromethyl)phenoxy]pentan-3-one
SMILESCCC(=O)C(C)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-3-11(16)8(2)17-10-6-4-5-9(7-10)12(13,14)15/h4-8H,3H2,1-2H3
InChIKeyOIJPASQBPPKZQJ-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258
2-[3-(trifluoromethyl)phenoxy]propanamide
CID 57207149
tert-butyl 2-[3-(trifluoromethyl)phenoxy]propanoate
CID 66339372
1-pentan-2-yloxy-3-(trifluoromethyl)benzene
CID 54046925
(2R)-2-phenoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 879678
1-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 83225619
N-methyl-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 62456852
1-(difluoromethoxy)-3-(trifluoromethyl)benzene
CID 13405100
1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 59713016
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
(2S)-N-[(1R)-1-pyridin-4-ylethyl]-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 40636207
2-[3-(trifluoromethyl)phenoxy]butanenitrile
CID 55207608

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenoxy]pentan-3-one?
The IUPAC name of 2-[3-(trifluoromethyl)phenoxy]pentan-3-one (CID 64868237) is 2-[3-(trifluoromethyl)phenoxy]pentan-3-one.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenoxy]pentan-3-one?
The canonical SMILES for 2-[3-(trifluoromethyl)phenoxy]pentan-3-one is CCC(=O)C(C)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenoxy]pentan-3-one?
The InChIKey is OIJPASQBPPKZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-3-11(16)8(2)17-10-6-4-5-9(7-10)12(13,14)15/h4-8H,3H2,1-2H3.
What are the key properties of 2-[3-(trifluoromethyl)phenoxy]pentan-3-one?
2-[3-(trifluoromethyl)phenoxy]pentan-3-one has a molecular weight of 246.23 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenoxy]pentan-3-one is sourced from PubChem (CID 64868237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).