3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one

C14H17F3O3 — CID 103446982

IUPAC3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
SMILESCCC(O)(CC)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3/c1-3-13(19,4-2)12(18)9-10-5-7-11(8-6-10)20-14(15,16)17/h5-8,19H,3-4,9H2,1-2H3
InChIKeyHBZCQRLKUXZNRS-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.25
Rot. Bonds6

About 3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one

3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one (PubChem CID 103446982) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one.

Molecular Properties

Compound Name3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
PubChem CID103446982
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
SMILESCCC(O)(CC)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3/c1-3-13(19,4-2)12(18)9-10-5-7-11(8-6-10)20-14(15,16)17/h5-8,19H,3-4,9H2,1-2H3
InChIKeyHBZCQRLKUXZNRS-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 103446073
3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 116746756
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 16790000
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 62622266
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 111596763
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 62620228
1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea
CID 47384187
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
N-(1-aminopropan-2-yl)-N-methyl-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 119585098

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one?
The IUPAC name of 3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one (CID 103446982) is 3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one.
What is the SMILES notation for 3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one?
The canonical SMILES for 3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one is CCC(O)(CC)C(=O)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one?
The InChIKey is HBZCQRLKUXZNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-3-13(19,4-2)12(18)9-10-5-7-11(8-6-10)20-14(15,16)17/h5-8,19H,3-4,9H2,1-2H3.
What are the key properties of 3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one?
3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one has a molecular weight of 290.28 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one is sourced from PubChem (CID 103446982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).