3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one

C12H13F3O2 — CID 79617609

IUPAC3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
SMILESCOC(C)C(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-8(17-2)11(16)7-9-4-3-5-10(6-9)12(13,14)15/h3-6,8H,7H2,1-2H3
InChIKeyWEPCLTJQQMUCIG-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.85
Rot. Bonds4

About 3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one

3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 79617609) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
PubChem CID79617609
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
SMILESCOC(C)C(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-8(17-2)11(16)7-9-4-3-5-10(6-9)12(13,14)15/h3-6,8H,7H2,1-2H3
InChIKeyWEPCLTJQQMUCIG-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60637965
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
3-methoxy-1-(3-methylphenyl)butan-2-one
CID 79616168
N-(1-hydroxypropan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 43418851
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 43405710
4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one
CID 82920013
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144
3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 43238852
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013678
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-ol
CID 79617375

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of 3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one (CID 79617609) is 3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for 3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for 3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one is COC(C)C(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is WEPCLTJQQMUCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-8(17-2)11(16)7-9-4-3-5-10(6-9)12(13,14)15/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one?
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 246.23 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 79617609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).