methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride

C11H13ClF3NO3 — CID 131841403

IUPACmethyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
SMILESCOC(=O)C(N)Cc1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C11H12F3NO3.ClH/c1-17-10(16)9(15)6-7-3-2-4-8(5-7)18-11(12,13)14;/h2-5,9H,6,15H2,1H3;1H
InChIKeyWAUUNZRFILPQNS-UHFFFAOYSA-N
MW299.68 g/mol
LogP2.05
Rot. Bonds4

About methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride

methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride (PubChem CID 131841403) has the molecular formula C11H13ClF3NO3 and a molecular weight of 299.68 g/mol. Its IUPAC name is methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
PubChem CID131841403
Molecular FormulaC11H13ClF3NO3
Molecular Weight299.68 g/mol
Exact Mass299.05
IUPAC Namemethyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
SMILESCOC(=O)C(N)Cc1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C11H12F3NO3.ClH/c1-17-10(16)9(15)6-7-3-2-4-8(5-7)18-11(12,13)14;/h2-5,9H,6,15H2,1H3;1H
InChIKeyWAUUNZRFILPQNS-UHFFFAOYSA-N
XLogP2.05
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.68
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate
CID 138985988
methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104840
methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate
CID 171238413
methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585
methyl 2-amino-3-(3-pentoxyphenyl)propanoate
CID 170883873
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
2-[[3-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 66848411
methyl 2-amino-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22624503
(2R)-2-amino-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119345497
methyl 2-amino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]propanoate;hydrochloride
CID 68667398
methyl (2S)-2-amino-3-(3-formylphenyl)propanoate
CID 123194061

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride (CID 131841403) is methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride is COC(=O)C(N)Cc1cccc(OC(F)(F)F)c1.Cl.
What is the InChIKey of methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The InChIKey is WAUUNZRFILPQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3.ClH/c1-17-10(16)9(15)6-7-3-2-4-8(5-7)18-11(12,13)14;/h2-5,9H,6,15H2,1H3;1H.
What are the key properties of methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride has a molecular weight of 299.68 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 131841403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).