methyl 3-(2-amino-3,5-difluoroanilino)propanoate

C10H12F2N2O2 — CID 115506688

IUPACmethyl 3-(2-amino-3,5-difluoroanilino)propanoate
SMILESCOC(=O)CCNc1cc(F)cc(F)c1N
InChIInChI=1S/C10H12F2N2O2/c1-16-9(15)2-3-14-8-5-6(11)4-7(12)10(8)13/h4-5,14H,2-3,13H2,1H3
InChIKeyVYQBBRGLMQYQAD-UHFFFAOYSA-N
MW230.21 g/mol
LogP1.52
Rot. Bonds4

About methyl 3-(2-amino-3,5-difluoroanilino)propanoate

methyl 3-(2-amino-3,5-difluoroanilino)propanoate (PubChem CID 115506688) has the molecular formula C10H12F2N2O2 and a molecular weight of 230.21 g/mol. Its IUPAC name is methyl 3-(2-amino-3,5-difluoroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-3,5-difluoroanilino)propanoate
PubChem CID115506688
Molecular FormulaC10H12F2N2O2
Molecular Weight230.21 g/mol
Exact Mass230.09
IUPAC Namemethyl 3-(2-amino-3,5-difluoroanilino)propanoate
SMILESCOC(=O)CCNc1cc(F)cc(F)c1N
InChIInChI=1S/C10H12F2N2O2/c1-16-9(15)2-3-14-8-5-6(11)4-7(12)10(8)13/h4-5,14H,2-3,13H2,1H3
InChIKeyVYQBBRGLMQYQAD-UHFFFAOYSA-N
XLogP1.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide
CID 113409518
methyl 3-(2,6-dichloro-4-fluoroanilino)propanoate
CID 83079052
3,5-difluoro-1-N-(3-fluoropropyl)benzene-1,2-diamine
CID 130503893
methyl 4-(2,4-difluoroanilino)butanoate
CID 43377916
methyl 4-(2,5-difluoroanilino)butanoate
CID 43377845
methyl 3-(2,6-difluoroanilino)propanoate
CID 43365450
3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine
CID 115506964
methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate
CID 83001699
methyl 3-(3,4-difluoroanilino)propanoate
CID 43365403
3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 113325255
3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine
CID 114139257
methyl 3-(4,5-difluoro-2-nitroanilino)propanoate
CID 112751953

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-3,5-difluoroanilino)propanoate?
The IUPAC name of methyl 3-(2-amino-3,5-difluoroanilino)propanoate (CID 115506688) is methyl 3-(2-amino-3,5-difluoroanilino)propanoate.
What is the SMILES notation for methyl 3-(2-amino-3,5-difluoroanilino)propanoate?
The canonical SMILES for methyl 3-(2-amino-3,5-difluoroanilino)propanoate is COC(=O)CCNc1cc(F)cc(F)c1N.
What is the InChIKey of methyl 3-(2-amino-3,5-difluoroanilino)propanoate?
The InChIKey is VYQBBRGLMQYQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O2/c1-16-9(15)2-3-14-8-5-6(11)4-7(12)10(8)13/h4-5,14H,2-3,13H2,1H3.
What are the key properties of methyl 3-(2-amino-3,5-difluoroanilino)propanoate?
methyl 3-(2-amino-3,5-difluoroanilino)propanoate has a molecular weight of 230.21 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-3,5-difluoroanilino)propanoate is sourced from PubChem (CID 115506688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).