methyl 2-amino-4,4-difluoro-4-phenylbutanoate

C11H13F2NO2 — CID 66940111

IUPACmethyl 2-amino-4,4-difluoro-4-phenylbutanoate
SMILESCOC(=O)C(N)CC(F)(F)c1ccccc1
InChIInChI=1S/C11H13F2NO2/c1-16-10(15)9(14)7-11(12,13)8-5-3-2-4-6-8/h2-6,9H,7,14H2,1H3
InChIKeyLOSPRHYNXDUNEQ-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.67
Rot. Bonds4

About methyl 2-amino-4,4-difluoro-4-phenylbutanoate

methyl 2-amino-4,4-difluoro-4-phenylbutanoate (PubChem CID 66940111) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl 2-amino-4,4-difluoro-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4,4-difluoro-4-phenylbutanoate
PubChem CID66940111
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Namemethyl 2-amino-4,4-difluoro-4-phenylbutanoate
SMILESCOC(=O)C(N)CC(F)(F)c1ccccc1
InChIInChI=1S/C11H13F2NO2/c1-16-10(15)9(14)7-11(12,13)8-5-3-2-4-6-8/h2-6,9H,7,14H2,1H3
InChIKeyLOSPRHYNXDUNEQ-UHFFFAOYSA-N
XLogP1.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-amino-4,4-difluoro-4-phenylbutanoate 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

(2R)-2-amino-4,4-difluoro-4-phenylbutanoic acid
CID 106702814
methyl 2-amino-5,5-difluoro-6-phenylhexanoate
CID 66939796
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
CID 53396006
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl 3,3,3-trifluoro-2-phenoxypropanoate
CID 121000183
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl 3,3,3-triphenyl-2-sulfanylpropanoate
CID 54400813
methyl 3-amino-2-hydroxy-3-phenylbutanoate
CID 74334118
methyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate
CID 10666693

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4,4-difluoro-4-phenylbutanoate?
The IUPAC name of methyl 2-amino-4,4-difluoro-4-phenylbutanoate (CID 66940111) is methyl 2-amino-4,4-difluoro-4-phenylbutanoate.
What is the SMILES notation for methyl 2-amino-4,4-difluoro-4-phenylbutanoate?
The canonical SMILES for methyl 2-amino-4,4-difluoro-4-phenylbutanoate is COC(=O)C(N)CC(F)(F)c1ccccc1.
What is the InChIKey of methyl 2-amino-4,4-difluoro-4-phenylbutanoate?
The InChIKey is LOSPRHYNXDUNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-16-10(15)9(14)7-11(12,13)8-5-3-2-4-6-8/h2-6,9H,7,14H2,1H3.
What are the key properties of methyl 2-amino-4,4-difluoro-4-phenylbutanoate?
methyl 2-amino-4,4-difluoro-4-phenylbutanoate has a molecular weight of 229.23 g/mol, XLogP of 1.67, 4 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-difluoro-4-phenylbutanoate is sourced from PubChem (CID 66940111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).