ethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate

C13H19FN2O2 — CID 117049885

IUPACethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)(CCN)c1ccc(N)cc1F
InChIInChI=1S/C13H19FN2O2/c1-3-18-12(17)13(2,6-7-15)10-5-4-9(16)8-11(10)14/h4-5,8H,3,6-7,15-16H2,1-2H3
InChIKeyFEPIRKBTWBYMMH-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.58
Rot. Bonds5

About ethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate

ethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate (PubChem CID 117049885) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is ethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate
PubChem CID117049885
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Nameethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)(CCN)c1ccc(N)cc1F
InChIInChI=1S/C13H19FN2O2/c1-3-18-12(17)13(2,6-7-15)10-5-4-9(16)8-11(10)14/h4-5,8H,3,6-7,15-16H2,1-2H3
InChIKeyFEPIRKBTWBYMMH-UHFFFAOYSA-N
XLogP1.58
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.58
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

ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049865
2-(4-amino-2-fluorophenyl)-2-methylbutanoic acid
CID 117047700
ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049641
ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 117047713
ethyl 4-amino-2-methyl-2-naphthalen-1-ylbutanoate
CID 117049874
(2R)-2-amino-2-(4-amino-2-fluorophenyl)propanoic acid
CID 130648656
ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate
CID 117047913
ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate
CID 117049890
4-(2-aminobutan-2-yl)-3-fluoroaniline
CID 130134130
ethyl 2-(2,5-dichlorophenyl)-4-hydroxy-2-methylbutanoate
CID 117049944
2-(4-amino-2-fluorophenyl)-2-methyl-3-pyridin-4-ylpropanoyl chloride
CID 117049145
2-(4-amino-2-fluorophenyl)propan-2-ol
CID 122627261

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate?
The IUPAC name of ethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate (CID 117049885) is ethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate.
What is the SMILES notation for ethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate?
The canonical SMILES for ethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate is CCOC(=O)C(C)(CCN)c1ccc(N)cc1F.
What is the InChIKey of ethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate?
The InChIKey is FEPIRKBTWBYMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-3-18-12(17)13(2,6-7-15)10-5-4-9(16)8-11(10)14/h4-5,8H,3,6-7,15-16H2,1-2H3.
What are the key properties of ethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate?
ethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate has a molecular weight of 254.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate is sourced from PubChem (CID 117049885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).