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

C13H15F3O2 — CID 114971379

IUPAC3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
SMILESCCC(C)CC(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H15F3O2/c1-3-9(2)7-12(17)10-5-4-6-11(8-10)18-13(14,15)16/h4-6,8-9H,3,7H2,1-2H3
InChIKeyJCOGVERGWUBVKV-UHFFFAOYSA-N
MW260.25 g/mol
LogP4.20
Rot. Bonds5

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

3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one (PubChem CID 114971379) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
PubChem CID114971379
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
SMILESCCC(C)CC(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H15F3O2/c1-3-9(2)7-12(17)10-5-4-6-11(8-10)18-13(14,15)16/h4-6,8-9H,3,7H2,1-2H3
InChIKeyJCOGVERGWUBVKV-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116552839
3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116606380
2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one
CID 146008195
3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 103458432
3-methyl-1-(3-phenylmethoxyphenyl)pentan-1-one
CID 105091669
2-amino-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116554707
2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one
CID 138627399
2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116598012
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511
7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one
CID 24726789
1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 91658409
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
The IUPAC name of 3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one (CID 114971379) is 3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one.
What is the SMILES notation for 3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
The canonical SMILES for 3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one is CCC(C)CC(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
The InChIKey is JCOGVERGWUBVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-3-9(2)7-12(17)10-5-4-6-11(8-10)18-13(14,15)16/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of 3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one has a molecular weight of 260.25 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one is sourced from PubChem (CID 114971379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).