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

C13H16F3NO2 — CID 116596193

IUPAC3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one
SMILESCCC(CN)CC(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-2-9(8-17)7-11(18)10-5-3-4-6-12(10)19-13(14,15)16/h3-6,9H,2,7-8,17H2,1H3
InChIKeyOKWGPVGLIQIVJU-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.14
Rot. Bonds6

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

3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one (PubChem CID 116596193) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one
PubChem CID116596193
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one
SMILESCCC(CN)CC(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-2-9(8-17)7-11(18)10-5-3-4-6-12(10)19-13(14,15)16/h3-6,9H,2,7-8,17H2,1H3
InChIKeyOKWGPVGLIQIVJU-UHFFFAOYSA-N
XLogP3.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

2-(dimethylamino)-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 79018019
3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one
CID 116596230
3-(propan-2-ylamino)-1-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 116556380
3-(aminomethyl)-5-methyl-1-(2-propoxyphenyl)hexan-1-one
CID 116576808
[2-(trifluoromethoxy)phenyl] 2-ethylbutanoate
CID 118039984
4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one
CID 65094401
2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one
CID 116709655
2-(trifluoromethoxy)benzoate
CID 6933714
N,N-dimethyl-2-(trifluoromethoxy)benzamide
CID 133060382
N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 29300715
2-amino-2-phenyl-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 116551144
2-[2-(trifluoromethoxy)anilino]butanoic acid
CID 64668144

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one?
The IUPAC name of 3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one (CID 116596193) is 3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one.
What is the SMILES notation for 3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one?
The canonical SMILES for 3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one is CCC(CN)CC(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one?
The InChIKey is OKWGPVGLIQIVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-2-9(8-17)7-11(18)10-5-3-4-6-12(10)19-13(14,15)16/h3-6,9H,2,7-8,17H2,1H3.
What are the key properties of 3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one?
3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one has a molecular weight of 275.27 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one is sourced from PubChem (CID 116596193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).