ethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate

C9H10BrF2NO3 — CID 171246277

IUPACethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(Br)o1
InChIInChI=1S/C9H10BrF2NO3/c1-2-15-8(14)9(11,12)7(13)5-3-4-6(10)16-5/h3-4,7H,2,13H2,1H3/t7-/m0/s1
InChIKeyCKGARNCHIAKTAC-ZETCQYMHSA-N
MW298.08 g/mol
LogP2.24
Rot. Bonds4

About ethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate

ethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate (PubChem CID 171246277) has the molecular formula C9H10BrF2NO3 and a molecular weight of 298.08 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate
PubChem CID171246277
Molecular FormulaC9H10BrF2NO3
Molecular Weight298.08 g/mol
Exact Mass296.98
IUPAC Nameethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1ccc(Br)o1
InChIInChI=1S/C9H10BrF2NO3/c1-2-15-8(14)9(11,12)7(13)5-3-4-6(10)16-5/h3-4,7H,2,13H2,1H3/t7-/m0/s1
InChIKeyCKGARNCHIAKTAC-ZETCQYMHSA-N
XLogP2.24
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.08
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate (CID 171246277) is ethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate is CCOC(=O)C(F)(F)[C@@H](N)c1ccc(Br)o1.
What is the InChIKey of ethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate?
The InChIKey is CKGARNCHIAKTAC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10BrF2NO3/c1-2-15-8(14)9(11,12)7(13)5-3-4-6(10)16-5/h3-4,7H,2,13H2,1H3/t7-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate?
ethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate has a molecular weight of 298.08 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(5-bromofuran-2-yl)-2,2-difluoropropanoate is sourced from PubChem (CID 171246277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).