methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate

C13H16F3NO3 — CID 82958729

IUPACmethyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate
SMILESCOC(=O)C(N)(COCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H16F3NO3/c1-19-11(18)12(17,10-5-3-2-4-6-10)9-20-8-7-13(14,15)16/h2-6H,7-9,17H2,1H3
InChIKeyHVNJRYCABDKGFG-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.98
Rot. Bonds6

About methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate

methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate (PubChem CID 82958729) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate
PubChem CID82958729
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Namemethyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate
SMILESCOC(=O)C(N)(COCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H16F3NO3/c1-19-11(18)12(17,10-5-3-2-4-6-10)9-20-8-7-13(14,15)16/h2-6H,7-9,17H2,1H3
InChIKeyHVNJRYCABDKGFG-UHFFFAOYSA-N
XLogP1.98
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-2-phenyl-3-(3,3,3-trifluoropropoxy)propanamide
CID 82957265
methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate
CID 82956754
methyl 2-amino-4-[ethyl(methyl)amino]-2-phenylbutanoate
CID 116693670
methyl (2R)-2-amino-4-methyl-2-phenylpentanoate
CID 142371197
methyl 2-amino-3-cyclobutyloxy-2-phenylpropanoate
CID 55041263
2-amino-3-[3-(2-methoxyethoxy)propoxy]-2-phenylpropanamide
CID 103404950
2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 116694249
ethyl 2-amino-3-(2,2-difluoroethoxy)-2-phenylpropanoate
CID 82007437
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
2-amino-4-[methyl(3,3,3-trifluoropropyl)amino]-2-phenylbutanamide
CID 116693883
2-(ethylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 116694252
methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate
CID 116694039

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate?
The IUPAC name of methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate (CID 82958729) is methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate.
What is the SMILES notation for methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate?
The canonical SMILES for methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate is COC(=O)C(N)(COCCC(F)(F)F)c1ccccc1.
What is the InChIKey of methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate?
The InChIKey is HVNJRYCABDKGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-19-11(18)12(17,10-5-3-2-4-6-10)9-20-8-7-13(14,15)16/h2-6H,7-9,17H2,1H3.
What are the key properties of methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate?
methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate has a molecular weight of 291.27 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate is sourced from PubChem (CID 82958729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).