methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate

C11H12F3NO2 — CID 68725831

IUPACmethyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate
SMILESCOC(=O)C(N)C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-17-10(16)9(15)8(11(12,13)14)7-5-3-2-4-6-7/h2-6,8-9H,15H2,1H3
InChIKeyNKGVBBZQPILYLH-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.83
Rot. Bonds3

About methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate

methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate (PubChem CID 68725831) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate
PubChem CID68725831
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Namemethyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate
SMILESCOC(=O)C(N)C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-17-10(16)9(15)8(11(12,13)14)7-5-3-2-4-6-7/h2-6,8-9H,15H2,1H3
InChIKeyNKGVBBZQPILYLH-UHFFFAOYSA-N
XLogP1.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
CID 78069765
methyl 2-amino-4,4,4-trifluoro-3-methoxybutanoate
CID 167732301
[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
CID 164670469
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
3,3,3-trifluoro-N-methyl-1,2-diphenylpropan-1-amine
CID 69396432
methyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate
CID 122393653
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl 3,3,3-trifluoro-2-phenoxypropanoate
CID 121000183
methyl 2-phenyl-2-(2,2,2-trifluoroethylamino)acetate
CID 60997518
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl (2S,3R)-3-fluoro-2-methyl-3-phenylpropanoate
CID 12617133
methyl 2-phenyl-2-propan-2-yloxyacetate
CID 75094315

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate?
The IUPAC name of methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate (CID 68725831) is methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate.
What is the SMILES notation for methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate?
The canonical SMILES for methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate is COC(=O)C(N)C(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate?
The InChIKey is NKGVBBZQPILYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-17-10(16)9(15)8(11(12,13)14)7-5-3-2-4-6-7/h2-6,8-9H,15H2,1H3.
What are the key properties of methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate?
methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate has a molecular weight of 247.22 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate is sourced from PubChem (CID 68725831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).