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

C13H15F3O2 — CID 62622266

IUPAC4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
SMILESCC(C)CC(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-9(2)7-11(17)8-10-3-5-12(6-4-10)18-13(14,15)16/h3-6,9H,7-8H2,1-2H3
InChIKeyVZYTWWDPTQBNMX-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.74
Rot. Bonds5

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

4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one (PubChem CID 62622266) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
PubChem CID62622266
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
SMILESCC(C)CC(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-9(2)7-11(17)8-10-3-5-12(6-4-10)18-13(14,15)16/h3-6,9H,7-8H2,1-2H3
InChIKeyVZYTWWDPTQBNMX-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
CID 105090002
4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 116608648
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid
CID 119361872
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-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
N-(1-aminopropan-2-yl)-N-methyl-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 119585098
N-[(1R)-1-cyanopropyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 95292371

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one?
The IUPAC name of 4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one (CID 62622266) is 4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one.
What is the SMILES notation for 4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one?
The canonical SMILES for 4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one is CC(C)CC(=O)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one?
The InChIKey is VZYTWWDPTQBNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-9(2)7-11(17)8-10-3-5-12(6-4-10)18-13(14,15)16/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one?
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one has a molecular weight of 260.25 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one is sourced from PubChem (CID 62622266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).