3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one

C14H17F3O3 — CID 116746756

IUPAC3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
SMILESCCC(C)(OC)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3/c1-4-13(2,19-3)12(18)9-10-5-7-11(8-6-10)20-14(15,16)17/h5-8H,4,9H2,1-3H3
InChIKeyAEVDNGQQOBMODM-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.51
Rot. Bonds6

About 3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one

3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one (PubChem CID 116746756) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one.

Molecular Properties

Compound Name3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
PubChem CID116746756
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
SMILESCCC(C)(OC)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3/c1-4-13(2,19-3)12(18)9-10-5-7-11(8-6-10)20-14(15,16)17/h5-8H,4,9H2,1-3H3
InChIKeyAEVDNGQQOBMODM-UHFFFAOYSA-N
XLogP3.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

Anisylacetone
CID 61007
1-(p-Methoxyphenyl)-2-propanone
CID 31231
4-Methoxyphenylacetaldehyde
CID 79782
4,4'-Dimethoxydalbergione
CID 364106
2-Methyl-3-(p-methoxyphenyl)propanal
CID 64813
Methyl 4-methoxyphenylacetate
CID 90266
2,4-Butanedione, 1,1,1-trifluoro-4-(4-methoxyphenyl)-
CID 139903
1-(3-Fluoro-4-methoxyphenyl)ethan-1-one
CID 96828
2,2,2-Trifluoro-4'-methoxyacetophenone
CID 136555
1,1,1-Trifluoro-8-(4-biphenylyloxy)-2-octanone
CID 44341053
p-Anisyl-p-benzoquinone
CID 121637
Methyl 3-(4-methoxyphenyl)propanoate
CID 300018

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one?
The IUPAC name of 3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one (CID 116746756) is 3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one.
What is the SMILES notation for 3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one?
The canonical SMILES for 3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one is CCC(C)(OC)C(=O)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one?
The InChIKey is AEVDNGQQOBMODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-4-13(2,19-3)12(18)9-10-5-7-11(8-6-10)20-14(15,16)17/h5-8H,4,9H2,1-3H3.
What are the key properties of 3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one?
3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one has a molecular weight of 290.28 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one is sourced from PubChem (CID 116746756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).