ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate

C12H14F3NO2 — CID 171240303

IUPACethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc(C)cc1F
InChIInChI=1S/C12H14F3NO2/c1-3-18-11(17)12(14,15)10(16)8-5-4-7(2)6-9(8)13/h4-6,10H,3,16H2,1-2H3/t10-/m1/s1
InChIKeyHGAZYFGCFMDPCB-SNVBAGLBSA-N
MW261.24 g/mol
LogP2.33
Rot. Bonds4

About ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate

ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate (PubChem CID 171240303) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate
PubChem CID171240303
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Nameethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc(C)cc1F
InChIInChI=1S/C12H14F3NO2/c1-3-18-11(17)12(14,15)10(16)8-5-4-7(2)6-9(8)13/h4-6,10H,3,16H2,1-2H3/t10-/m1/s1
InChIKeyHGAZYFGCFMDPCB-SNVBAGLBSA-N
XLogP2.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 171246292
ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate
CID 171240367
ethyl (3S)-3-amino-2,2-difluoro-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171249723
ethyl (3S)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247068
ethyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171241064
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246734
ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171257379
methyl (3R)-3-amino-3-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanoate
CID 171247015
ethyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246311
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol
CID 131503878
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768
ethyl (3S)-3-amino-3-(2,4-dimethoxyphenyl)-2,2-difluoropropanoate
CID 171246682

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate (CID 171240303) is ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate is CCOC(=O)C(F)(F)[C@H](N)c1ccc(C)cc1F.
What is the InChIKey of ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate?
The InChIKey is HGAZYFGCFMDPCB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-3-18-11(17)12(14,15)10(16)8-5-4-7(2)6-9(8)13/h4-6,10H,3,16H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate?
ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate has a molecular weight of 261.24 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate is sourced from PubChem (CID 171240303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).