methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate

C14H18F3NO2 — CID 66096264

IUPACmethyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate
SMILESCCC(N)C(CC(=O)OC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2/c1-3-12(18)11(8-13(19)20-2)9-5-4-6-10(7-9)14(15,16)17/h4-7,11-12H,3,8,18H2,1-2H3
InChIKeyCLDMABIEYXDQMG-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.09
Rot. Bonds5

About methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate

methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate (PubChem CID 66096264) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate
PubChem CID66096264
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Namemethyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate
SMILESCCC(N)C(CC(=O)OC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2/c1-3-12(18)11(8-13(19)20-2)9-5-4-6-10(7-9)14(15,16)17/h4-7,11-12H,3,8,18H2,1-2H3
InChIKeyCLDMABIEYXDQMG-UHFFFAOYSA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-amino-3-[3-(trifluoromethyl)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 (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 57455752
methyl 4-amino-3-pyridin-3-ylhexanoate
CID 66097725
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
methyl 4-amino-3-(3,5-dimethylphenyl)hexanoate
CID 66096673
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186
methyl 4-amino-3-(furan-3-yl)hexanoate
CID 66097088
methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate
CID 66098530
methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
CID 66097936
methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate
CID 124633723
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726
ethyl 2-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanoate
CID 61498388

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate?
The IUPAC name of methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate (CID 66096264) is methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate.
What is the SMILES notation for methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate?
The canonical SMILES for methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate is CCC(N)C(CC(=O)OC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate?
The InChIKey is CLDMABIEYXDQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-3-12(18)11(8-13(19)20-2)9-5-4-6-10(7-9)14(15,16)17/h4-7,11-12H,3,8,18H2,1-2H3.
What are the key properties of methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate?
methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate has a molecular weight of 289.30 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate is sourced from PubChem (CID 66096264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).