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

C13H16F3NO2 — CID 116552839

IUPAC2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
SMILESCCC(C)C(N)C(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2/c1-3-8(2)11(17)12(18)9-5-4-6-10(7-9)19-13(14,15)16/h4-8,11H,3,17H2,1-2H3
InChIKeyYEKAHDKLFWVQBV-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.14
Rot. Bonds5

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

2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one (PubChem CID 116552839) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one.

Molecular Properties

Compound Name2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
PubChem CID116552839
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
SMILESCCC(C)C(N)C(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2/c1-3-8(2)11(17)12(18)9-5-4-6-10(7-9)19-13(14,15)16/h4-8,11H,3,17H2,1-2H3
InChIKeyYEKAHDKLFWVQBV-UHFFFAOYSA-N
XLogP3.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 114971379
2-amino-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116554707
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-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116606380
2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116598012
2-amino-N,3-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 119822100
2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one
CID 138627399
2-amino-3-methyl-1-phenylpentan-1-one;hydrochloride
CID 23438778
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
The IUPAC name of 2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one (CID 116552839) is 2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one.
What is the SMILES notation for 2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
The canonical SMILES for 2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one is CCC(C)C(N)C(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
The InChIKey is YEKAHDKLFWVQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-3-8(2)11(17)12(18)9-5-4-6-10(7-9)19-13(14,15)16/h4-8,11H,3,17H2,1-2H3.
What are the key properties of 2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one has a molecular weight of 275.27 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one is sourced from PubChem (CID 116552839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).