diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate

C14H18FNO4 — CID 174468628

IUPACdiethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(CN)cc1F
InChIInChI=1S/C14H18FNO4/c1-3-19-13(17)12(14(18)20-4-2)10-6-5-9(8-16)7-11(10)15/h5-7,12H,3-4,8,16H2,1-2H3
InChIKeyKGXIYOLKSMDGTC-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.49
Rot. Bonds6

About diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate

diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate (PubChem CID 174468628) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate
PubChem CID174468628
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Namediethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(CN)cc1F
InChIInChI=1S/C14H18FNO4/c1-3-19-13(17)12(14(18)20-4-2)10-6-5-9(8-16)7-11(10)15/h5-7,12H,3-4,8,16H2,1-2H3
InChIKeyKGXIYOLKSMDGTC-UHFFFAOYSA-N
XLogP1.49
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(2-fluorophenyl)propanedioate
CID 22325508
[4-(difluoromethyl)-3-fluorophenyl]methanamine
CID 84655122
ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate
CID 171897404
diethyl 2-(2,3-difluorophenyl)propanedioate
CID 63990453
2-[4-(aminomethyl)-2-fluorophenoxy]propanamide
CID 107665477
ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate
CID 21200441
diethyl 2-(2-bromo-4-chlorophenyl)propanedioate
CID 177019430
ethyl 2-chloro-2-(2,4-difluorophenyl)acetate
CID 62224736
4-(aminomethyl)-N-ethyl-2-fluorobenzamide
CID 90167372
ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate
CID 171246056
ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate
CID 21200432
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate?
The IUPAC name of diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate (CID 174468628) is diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate.
What is the SMILES notation for diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate?
The canonical SMILES for diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc(CN)cc1F.
What is the InChIKey of diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate?
The InChIKey is KGXIYOLKSMDGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-3-19-13(17)12(14(18)20-4-2)10-6-5-9(8-16)7-11(10)15/h5-7,12H,3-4,8,16H2,1-2H3.
What are the key properties of diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate?
diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate has a molecular weight of 283.30 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate is sourced from PubChem (CID 174468628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).