ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate

C12H11F6NO3 — CID 171255743

IUPACethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1c(C(F)(F)F)ccc(F)c1O
InChIInChI=1S/C12H11F6NO3/c1-2-22-10(21)11(14,15)9(19)7-5(12(16,17)18)3-4-6(13)8(7)20/h3-4,9,20H,2,19H2,1H3/t9-/m1/s1
InChIKeyWAKRSPGSKHCKOO-SECBINFHSA-N
MW331.21 g/mol
LogP2.75
Rot. Bonds4

About ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate

ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate (PubChem CID 171255743) has the molecular formula C12H11F6NO3 and a molecular weight of 331.21 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
PubChem CID171255743
Molecular FormulaC12H11F6NO3
Molecular Weight331.21 g/mol
Exact Mass331.06
IUPAC Nameethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1c(C(F)(F)F)ccc(F)c1O
InChIInChI=1S/C12H11F6NO3/c1-2-22-10(21)11(14,15)9(19)7-5(12(16,17)18)3-4-6(13)8(7)20/h3-4,9,20H,2,19H2,1H3/t9-/m1/s1
InChIKeyWAKRSPGSKHCKOO-SECBINFHSA-N
XLogP2.75
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-amino-3-(3,6-difluoro-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171256489
ethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate
CID 171242247
ethyl (3S)-3-amino-3-(6-cyano-3-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171257466
ethyl (3R)-3-amino-3-(3-chloro-6-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171255855
3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258695
ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171249740
ethyl (3S)-3-amino-2,2-difluoro-3-(2,4,6-trifluorophenyl)propanoate;hydrochloride
CID 171248022
2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 131292479
ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171257379
ethyl (3S)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171249379
ethyl (3S)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247068
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 171259118

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate (CID 171255743) is ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(F)(F)[C@H](N)c1c(C(F)(F)F)ccc(F)c1O.
What is the InChIKey of ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate?
The InChIKey is WAKRSPGSKHCKOO-SECBINFHSA-N. The full InChI is InChI=1S/C12H11F6NO3/c1-2-22-10(21)11(14,15)9(19)7-5(12(16,17)18)3-4-6(13)8(7)20/h3-4,9,20H,2,19H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate?
ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate has a molecular weight of 331.21 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171255743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).