ethyl (4S)-4-amino-2,2-difluorodecanoate

C12H23F2NO2 — CID 71741834

IUPACethyl (4S)-4-amino-2,2-difluorodecanoate
SMILESCCCCCC[C@H](N)CC(F)(F)C(=O)OCC
InChIInChI=1S/C12H23F2NO2/c1-3-5-6-7-8-10(15)9-12(13,14)11(16)17-4-2/h10H,3-9,15H2,1-2H3/t10-/m0/s1
InChIKeyUNOGTSKAHWLEGX-JTQLQIEISA-N
MW251.32 g/mol
LogP2.87
Rot. Bonds9

About ethyl (4S)-4-amino-2,2-difluorodecanoate

ethyl (4S)-4-amino-2,2-difluorodecanoate (PubChem CID 71741834) has the molecular formula C12H23F2NO2 and a molecular weight of 251.32 g/mol. Its IUPAC name is ethyl (4S)-4-amino-2,2-difluorodecanoate.

Molecular Properties

Compound Nameethyl (4S)-4-amino-2,2-difluorodecanoate
PubChem CID71741834
Molecular FormulaC12H23F2NO2
Molecular Weight251.32 g/mol
Exact Mass251.17
IUPAC Nameethyl (4S)-4-amino-2,2-difluorodecanoate
SMILESCCCCCC[C@H](N)CC(F)(F)C(=O)OCC
InChIInChI=1S/C12H23F2NO2/c1-3-5-6-7-8-10(15)9-12(13,14)11(16)17-4-2/h10H,3-9,15H2,1-2H3/t10-/m0/s1
InChIKeyUNOGTSKAHWLEGX-JTQLQIEISA-N
XLogP2.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 8-aminooctanoate
CID 12878165
Ethyl 9-aminononanoate
CID 13991418
Ethyl 12-aminododecanoate
CID 18364327
Ethyl 10-aminodecanoate
CID 20257609
methyl (2S)-2-amino-4,4-difluorooctanoate
CID 58350213
(1-Ethoxy-6-fluoro-6-methyl-1-oxoheptan-4-yl)azanium
CID 59718809
Ethyl 4-amino-6-fluoro-6-methylheptanoate
CID 59718810
Methyl 2-amino-4,4-difluorooctanoate
CID 76729295
Methyl 2-amino-4,4-difluoroheptanoate;hydrobromide
CID 87211569
methyl (2S)-2-amino-4,4-difluoroheptanoate;hydrobromide
CID 87211570
Methyl 2-amino-4,4-difluorooctanoate;hydrobromide
CID 87211653
methyl (2S)-2-amino-4,4-difluorooctanoate;hydrobromide
CID 87211654

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-amino-2,2-difluorodecanoate?
The IUPAC name of ethyl (4S)-4-amino-2,2-difluorodecanoate (CID 71741834) is ethyl (4S)-4-amino-2,2-difluorodecanoate.
What is the SMILES notation for ethyl (4S)-4-amino-2,2-difluorodecanoate?
The canonical SMILES for ethyl (4S)-4-amino-2,2-difluorodecanoate is CCCCCC[C@H](N)CC(F)(F)C(=O)OCC.
What is the InChIKey of ethyl (4S)-4-amino-2,2-difluorodecanoate?
The InChIKey is UNOGTSKAHWLEGX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23F2NO2/c1-3-5-6-7-8-10(15)9-12(13,14)11(16)17-4-2/h10H,3-9,15H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (4S)-4-amino-2,2-difluorodecanoate?
ethyl (4S)-4-amino-2,2-difluorodecanoate has a molecular weight of 251.32 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-amino-2,2-difluorodecanoate is sourced from PubChem (CID 71741834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).