5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one

C14H17F3O3 — CID 105090002

IUPAC5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
SMILESCOC(C)CCC(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3/c1-10(19-2)3-6-12(18)9-11-4-7-13(8-5-11)20-14(15,16)17/h4-5,7-8,10H,3,6,9H2,1-2H3
InChIKeyWNBDZULIEOZNGT-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.51
Rot. Bonds7

About 5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one

5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one (PubChem CID 105090002) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one.

Molecular Properties

Compound Name5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
PubChem CID105090002
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
SMILESCOC(C)CCC(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3/c1-10(19-2)3-6-12(18)9-11-4-7-13(8-5-11)20-14(15,16)17/h4-5,7-8,10H,3,6,9H2,1-2H3
InChIKeyWNBDZULIEOZNGT-UHFFFAOYSA-N
XLogP3.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylphenyl)-5-methoxyhexan-2-one
CID 105081808
5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-ol
CID 105088105
1-(4-iodophenyl)-5-methoxyhexan-2-one
CID 105103190
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 62622266
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 103446073
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 16790000
3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
CID 116593633
3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 103446982
1-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 103543650

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one?
The IUPAC name of 5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one (CID 105090002) is 5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one.
What is the SMILES notation for 5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one?
The canonical SMILES for 5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one is COC(C)CCC(=O)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one?
The InChIKey is WNBDZULIEOZNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-10(19-2)3-6-12(18)9-11-4-7-13(8-5-11)20-14(15,16)17/h4-5,7-8,10H,3,6,9H2,1-2H3.
What are the key properties of 5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one?
5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one has a molecular weight of 290.28 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one is sourced from PubChem (CID 105090002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).