ethyl 2-amino-4,4-difluoro-5-phenylpentanoate

C13H17F2NO2 — CID 66940096

IUPACethyl 2-amino-4,4-difluoro-5-phenylpentanoate
SMILESCCOC(=O)C(N)CC(F)(F)Cc1ccccc1
InChIInChI=1S/C13H17F2NO2/c1-2-18-12(17)11(16)9-13(14,15)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,16H2,1H3
InChIKeyAFERZKGRBDDDRS-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.14
Rot. Bonds6

About ethyl 2-amino-4,4-difluoro-5-phenylpentanoate

ethyl 2-amino-4,4-difluoro-5-phenylpentanoate (PubChem CID 66940096) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is ethyl 2-amino-4,4-difluoro-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 2-amino-4,4-difluoro-5-phenylpentanoate
PubChem CID66940096
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Nameethyl 2-amino-4,4-difluoro-5-phenylpentanoate
SMILESCCOC(=O)C(N)CC(F)(F)Cc1ccccc1
InChIInChI=1S/C13H17F2NO2/c1-2-18-12(17)11(16)9-13(14,15)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,16H2,1H3
InChIKeyAFERZKGRBDDDRS-UHFFFAOYSA-N
XLogP2.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4,4-difluoro-5-phenylpentanoate?
The IUPAC name of ethyl 2-amino-4,4-difluoro-5-phenylpentanoate (CID 66940096) is ethyl 2-amino-4,4-difluoro-5-phenylpentanoate.
What is the SMILES notation for ethyl 2-amino-4,4-difluoro-5-phenylpentanoate?
The canonical SMILES for ethyl 2-amino-4,4-difluoro-5-phenylpentanoate is CCOC(=O)C(N)CC(F)(F)Cc1ccccc1.
What is the InChIKey of ethyl 2-amino-4,4-difluoro-5-phenylpentanoate?
The InChIKey is AFERZKGRBDDDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-2-18-12(17)11(16)9-13(14,15)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,16H2,1H3.
What are the key properties of ethyl 2-amino-4,4-difluoro-5-phenylpentanoate?
ethyl 2-amino-4,4-difluoro-5-phenylpentanoate has a molecular weight of 257.28 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4,4-difluoro-5-phenylpentanoate is sourced from PubChem (CID 66940096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).