(5S)-5-amino-1-methoxy-5-[3-(trifluoromethyl)phenyl]pentan-2-one

C13H16F3NO2 — CID 159247726

IUPAC(5S)-5-amino-1-methoxy-5-[3-(trifluoromethyl)phenyl]pentan-2-one
SMILESCOCC(=O)CC[C@H](N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2/c1-19-8-11(18)5-6-12(17)9-3-2-4-10(7-9)13(14,15)16/h2-4,7,12H,5-6,8,17H2,1H3/t12-/m0/s1
InChIKeyKUWWLQWRMGXKKB-LBPRGKRZSA-N
MW275.27 g/mol
LogP2.70
Rot. Bonds6

About (5S)-5-amino-1-methoxy-5-[3-(trifluoromethyl)phenyl]pentan-2-one

(5S)-5-amino-1-methoxy-5-[3-(trifluoromethyl)phenyl]pentan-2-one (PubChem CID 159247726) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is (5S)-5-amino-1-methoxy-5-[3-(trifluoromethyl)phenyl]pentan-2-one.

Molecular Properties

Compound Name(5S)-5-amino-1-methoxy-5-[3-(trifluoromethyl)phenyl]pentan-2-one
PubChem CID159247726
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name(5S)-5-amino-1-methoxy-5-[3-(trifluoromethyl)phenyl]pentan-2-one
SMILESCOCC(=O)CC[C@H](N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2/c1-19-8-11(18)5-6-12(17)9-3-2-4-10(7-9)13(14,15)16/h2-4,7,12H,5-6,8,17H2,1H3/t12-/m0/s1
InChIKeyKUWWLQWRMGXKKB-LBPRGKRZSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate hydrochloride
CID 54595147
methyl (3S)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate hydrochloride
CID 54595346
methyl (3R)-3-amino-3-(3-(trifluoromethyl)phenyl)propanoate hydrochloride
CID 54595752
Ethyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 3927936
(S)-3-Amino-3-(3-trifluoromethyl-phenyl)-propionic acid methyl ester
CID 29059448
Methyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 43147863
ethyl (3S)-3-amino-3-[3-(difluoromethyl)phenyl]propanoate
CID 60054281
5-Amino-5-(3-fluorophenyl)-3,3-dimethoxypentan-2-one
CID 69572766
[5-[4-(Aminomethyl)phenyl]-2-oxopentyl] 2,2,2-trifluoroacetate
CID 69582627
methyl (3S)-3-amino-3-[3-(difluoromethyl)phenyl]propanoate
CID 79018372
Tert-butyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 122472806
tert-butyl (3S)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 122472808

Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-1-methoxy-5-[3-(trifluoromethyl)phenyl]pentan-2-one?
The IUPAC name of (5S)-5-amino-1-methoxy-5-[3-(trifluoromethyl)phenyl]pentan-2-one (CID 159247726) is (5S)-5-amino-1-methoxy-5-[3-(trifluoromethyl)phenyl]pentan-2-one.
What is the SMILES notation for (5S)-5-amino-1-methoxy-5-[3-(trifluoromethyl)phenyl]pentan-2-one?
The canonical SMILES for (5S)-5-amino-1-methoxy-5-[3-(trifluoromethyl)phenyl]pentan-2-one is COCC(=O)CC[C@H](N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (5S)-5-amino-1-methoxy-5-[3-(trifluoromethyl)phenyl]pentan-2-one?
The InChIKey is KUWWLQWRMGXKKB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-19-8-11(18)5-6-12(17)9-3-2-4-10(7-9)13(14,15)16/h2-4,7,12H,5-6,8,17H2,1H3/t12-/m0/s1.
What are the key properties of (5S)-5-amino-1-methoxy-5-[3-(trifluoromethyl)phenyl]pentan-2-one?
(5S)-5-amino-1-methoxy-5-[3-(trifluoromethyl)phenyl]pentan-2-one has a molecular weight of 275.27 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-1-methoxy-5-[3-(trifluoromethyl)phenyl]pentan-2-one is sourced from PubChem (CID 159247726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).