methyl 2-(2-amino-3,5-difluorophenyl)butanoate

C11H13F2NO2 — CID 106987849

IUPACmethyl 2-(2-amino-3,5-difluorophenyl)butanoate
SMILESCCC(C(=O)OC)c1cc(F)cc(F)c1N
InChIInChI=1S/C11H13F2NO2/c1-3-7(11(15)16-2)8-4-6(12)5-9(13)10(8)14/h4-5,7H,3,14H2,1-2H3
InChIKeyRADKMQPIMRKLSM-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.21
Rot. Bonds3

About methyl 2-(2-amino-3,5-difluorophenyl)butanoate

methyl 2-(2-amino-3,5-difluorophenyl)butanoate (PubChem CID 106987849) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl 2-(2-amino-3,5-difluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-3,5-difluorophenyl)butanoate
PubChem CID106987849
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Namemethyl 2-(2-amino-3,5-difluorophenyl)butanoate
SMILESCCC(C(=O)OC)c1cc(F)cc(F)c1N
InChIInChI=1S/C11H13F2NO2/c1-3-7(11(15)16-2)8-4-6(12)5-9(13)10(8)14/h4-5,7H,3,14H2,1-2H3
InChIKeyRADKMQPIMRKLSM-UHFFFAOYSA-N
XLogP2.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(2-amino-3,5-difluorophenyl)butanoate 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

methyl 2-(2,5-difluoro-4-methoxyphenyl)butanoate
CID 116964440
ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate
CID 171866176
(2R)-2-amino-2-(2-amino-3,5-difluorophenyl)acetic acid
CID 130632470
methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride
CID 171224868
methyl 2-(4-ethoxy-3-fluorophenyl)butanoate
CID 116964396
methyl 2-(2-amino-4-bromophenyl)butanoate
CID 143694344
methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate
CID 106987838
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)butanoate
CID 116964458
2-(2-amino-3,5-difluorophenyl)-4-cyclopentylbutanoic acid
CID 106987412
2-(2,4-difluorophenyl)butanamide;1-methoxy-2-methylpropane
CID 155733613
methyl 3-(2-amino-3,5-difluoroanilino)propanoate
CID 115506688

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-3,5-difluorophenyl)butanoate?
The IUPAC name of methyl 2-(2-amino-3,5-difluorophenyl)butanoate (CID 106987849) is methyl 2-(2-amino-3,5-difluorophenyl)butanoate.
What is the SMILES notation for methyl 2-(2-amino-3,5-difluorophenyl)butanoate?
The canonical SMILES for methyl 2-(2-amino-3,5-difluorophenyl)butanoate is CCC(C(=O)OC)c1cc(F)cc(F)c1N.
What is the InChIKey of methyl 2-(2-amino-3,5-difluorophenyl)butanoate?
The InChIKey is RADKMQPIMRKLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-3-7(11(15)16-2)8-4-6(12)5-9(13)10(8)14/h4-5,7H,3,14H2,1-2H3.
What are the key properties of methyl 2-(2-amino-3,5-difluorophenyl)butanoate?
methyl 2-(2-amino-3,5-difluorophenyl)butanoate has a molecular weight of 229.23 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-3,5-difluorophenyl)butanoate is sourced from PubChem (CID 106987849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).