2,6-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methyl]octan-3-one

C18H25F3O2 — CID 162576875

IUPAC2,6-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methyl]octan-3-one
SMILESCCC(C)C(CC(=O)C(C)C)Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H25F3O2/c1-5-13(4)15(11-17(22)12(2)3)9-14-7-6-8-16(10-14)23-18(19,20)21/h6-8,10,12-13,15H,5,9,11H2,1-4H3
InChIKeyLXMROTMLNGMBQN-UHFFFAOYSA-N
MW330.39 g/mol
LogP5.41
Rot. Bonds8

About 2,6-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methyl]octan-3-one

2,6-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methyl]octan-3-one (PubChem CID 162576875) has the molecular formula C18H25F3O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2,6-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methyl]octan-3-one.

Molecular Properties

Compound Name2,6-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methyl]octan-3-one
PubChem CID162576875
Molecular FormulaC18H25F3O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name2,6-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methyl]octan-3-one
SMILESCCC(C)C(CC(=O)C(C)C)Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H25F3O2/c1-5-13(4)15(11-17(22)12(2)3)9-14-7-6-8-16(10-14)23-18(19,20)21/h6-8,10,12-13,15H,5,9,11H2,1-4H3
InChIKeyLXMROTMLNGMBQN-UHFFFAOYSA-N
XLogP5.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.39
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N,3-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 119822100
2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal
CID 64666640
2-[[3-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 66848411
methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403
ethane;1-[3-(trifluoromethoxy)phenyl]pentan-2-ol
CID 143267662
methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104840
3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 114971379
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116552839
(2R)-2-amino-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119345497
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methyl]octan-3-one?
The IUPAC name of 2,6-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methyl]octan-3-one (CID 162576875) is 2,6-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methyl]octan-3-one.
What is the SMILES notation for 2,6-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methyl]octan-3-one?
The canonical SMILES for 2,6-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methyl]octan-3-one is CCC(C)C(CC(=O)C(C)C)Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2,6-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methyl]octan-3-one?
The InChIKey is LXMROTMLNGMBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O2/c1-5-13(4)15(11-17(22)12(2)3)9-14-7-6-8-16(10-14)23-18(19,20)21/h6-8,10,12-13,15H,5,9,11H2,1-4H3.
What are the key properties of 2,6-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methyl]octan-3-one?
2,6-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methyl]octan-3-one has a molecular weight of 330.39 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methyl]octan-3-one is sourced from PubChem (CID 162576875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).