3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one

C13H16F3NO2 — CID 116606380

IUPAC3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
SMILESCC(C)C(N)CC(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2/c1-8(2)11(17)7-12(18)9-4-3-5-10(6-9)19-13(14,15)16/h3-6,8,11H,7,17H2,1-2H3
InChIKeyXBMCHUBKELNAMW-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.14
Rot. Bonds5

About 3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one

3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one (PubChem CID 116606380) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one.

Molecular Properties

Compound Name3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
PubChem CID116606380
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
SMILESCC(C)C(N)CC(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2/c1-8(2)11(17)7-12(18)9-4-3-5-10(6-9)19-13(14,15)16/h3-6,8,11H,7,17H2,1-2H3
InChIKeyXBMCHUBKELNAMW-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-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one
CID 116606296
3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 114971379
2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116552839
3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one
CID 81463565
2-amino-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116554707
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801
3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one
CID 116606467
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116598012
3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116555955
7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one
CID 24726789

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
The IUPAC name of 3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one (CID 116606380) is 3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one.
What is the SMILES notation for 3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
The canonical SMILES for 3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one is CC(C)C(N)CC(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
The InChIKey is XBMCHUBKELNAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-8(2)11(17)7-12(18)9-4-3-5-10(6-9)19-13(14,15)16/h3-6,8,11H,7,17H2,1-2H3.
What are the key properties of 3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
3-amino-4-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 3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one is sourced from PubChem (CID 116606380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).