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

C14H18F3NO3 — CID 174512723

IUPACmethyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate
SMILESCCC(CC(N)C(=O)OC)c1ccccc1OC(F)(F)F
InChIInChI=1S/C14H18F3NO3/c1-3-9(8-11(18)13(19)20-2)10-6-4-5-7-12(10)21-14(15,16)17/h4-7,9,11H,3,8,18H2,1-2H3
InChIKeyZVBXLDSOQLZMDK-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.97
Rot. Bonds6

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

methyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate (PubChem CID 174512723) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is methyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate
PubChem CID174512723
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Namemethyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate
SMILESCCC(CC(N)C(=O)OC)c1ccccc1OC(F)(F)F
InChIInChI=1S/C14H18F3NO3/c1-3-9(8-11(18)13(19)20-2)10-6-4-5-7-12(10)21-14(15,16)17/h4-7,9,11H,3,8,18H2,1-2H3
InChIKeyZVBXLDSOQLZMDK-UHFFFAOYSA-N
XLogP2.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-2-[2-(trifluoromethoxy)phenyl]acetate
CID 60795431
methyl 2-amino-4-methyl-6-[2-(trifluoromethoxy)phenyl]hexanoate
CID 174497804
methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate
CID 55071882
methyl (3R)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171249783
methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243050
methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate
CID 106987838
(2S)-2-amino-N-[2-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119275178
3-[2-(trifluoromethoxy)phenyl]butanamide
CID 50995485
methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 62393861
ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243069
2-amino-2-methyl-4-[2-(trifluoromethoxy)phenyl]pentanoic acid
CID 151193828
[2-(trifluoromethoxy)phenyl] 2-ethylbutanoate
CID 118039984

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate?
The IUPAC name of methyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate (CID 174512723) is methyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate.
What is the SMILES notation for methyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate?
The canonical SMILES for methyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate is CCC(CC(N)C(=O)OC)c1ccccc1OC(F)(F)F.
What is the InChIKey of methyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate?
The InChIKey is ZVBXLDSOQLZMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-3-9(8-11(18)13(19)20-2)10-6-4-5-7-12(10)21-14(15,16)17/h4-7,9,11H,3,8,18H2,1-2H3.
What are the key properties of methyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate?
methyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate has a molecular weight of 305.30 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate is sourced from PubChem (CID 174512723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).