methyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate

C15H20F3NO3 — CID 174497804

IUPACmethyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate
SMILESCOC(=O)C(N)CC(C)CCc1ccccc1OC(F)(F)F
InChIInChI=1S/C15H20F3NO3/c1-10(9-12(19)14(20)21-2)7-8-11-5-3-4-6-13(11)22-15(16,17)18/h3-6,10,12H,7-9,19H2,1-2H3
InChIKeyFLSZTMLVFYYASV-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.04
Rot. Bonds7

About methyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate

methyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate (PubChem CID 174497804) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is methyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate
PubChem CID174497804
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Namemethyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate
SMILESCOC(=O)C(N)CC(C)CCc1ccccc1OC(F)(F)F
InChIInChI=1S/C15H20F3NO3/c1-10(9-12(19)14(20)21-2)7-8-11-5-3-4-6-13(11)22-15(16,17)18/h3-6,10,12H,7-9,19H2,1-2H3
InChIKeyFLSZTMLVFYYASV-UHFFFAOYSA-N
XLogP3.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate
CID 174512723
methyl 2-amino-6-[2,6-bis(trifluoromethyl)phenyl]-4-methylhexanoate
CID 174498077
3-amino-2-methyl-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]butanamide;hydrochloride
CID 120502341
methyl 2-amino-2-[2-(trifluoromethoxy)phenyl]acetate
CID 60795431
1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 174483817
2-amino-4-ethyl-2-methyl-7-[2-(trifluoromethoxy)phenyl]heptanoic acid
CID 152742384
N-(3-amino-4-methylpentyl)-N-methyl-3-[2-(trifluoromethoxy)phenyl]propanamide
CID 119660284
methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate
CID 55071882
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 119278540
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 156757814
N-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 60702927
4-amino-5-[2-(trifluoromethoxy)phenyl]pentanoic acid
CID 62961689

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate?
The IUPAC name of methyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate (CID 174497804) is methyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate.
What is the SMILES notation for methyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate?
The canonical SMILES for methyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate is COC(=O)C(N)CC(C)CCc1ccccc1OC(F)(F)F.
What is the InChIKey of methyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate?
The InChIKey is FLSZTMLVFYYASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-10(9-12(19)14(20)21-2)7-8-11-5-3-4-6-13(11)22-15(16,17)18/h3-6,10,12H,7-9,19H2,1-2H3.
What are the key properties of methyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate?
methyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate has a molecular weight of 319.32 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate is sourced from PubChem (CID 174497804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).