3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one

C14H17F3O3 — CID 103458432

IUPAC3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
SMILESCCC(CC)C(O)C(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H17F3O3/c1-3-9(4-2)12(18)13(19)10-6-5-7-11(8-10)20-14(15,16)17/h5-9,12,18H,3-4H2,1-2H3
InChIKeyHBLDDUYSMKIILU-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.57
Rot. Bonds6

About 3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one

3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one (PubChem CID 103458432) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one.

Molecular Properties

Compound Name3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
PubChem CID103458432
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
SMILESCCC(CC)C(O)C(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H17F3O3/c1-3-9(4-2)12(18)13(19)10-6-5-7-11(8-10)20-14(15,16)17/h5-9,12,18H,3-4H2,1-2H3
InChIKeyHBLDDUYSMKIILU-UHFFFAOYSA-N
XLogP3.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one
CID 146008195
2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116552839
3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 114971379
2-amino-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116554707
2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one
CID 138627399
2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 116709170
2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116598012
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
ethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 151326809
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
N-pentan-3-yl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 142120433

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
The IUPAC name of 3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one (CID 103458432) is 3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one.
What is the SMILES notation for 3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
The canonical SMILES for 3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one is CCC(CC)C(O)C(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
The InChIKey is HBLDDUYSMKIILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-3-9(4-2)12(18)13(19)10-6-5-7-11(8-10)20-14(15,16)17/h5-9,12,18H,3-4H2,1-2H3.
What are the key properties of 3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one has a molecular weight of 290.28 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one is sourced from PubChem (CID 103458432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).