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

C12H11F6NO2 — CID 171242247

IUPACethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C12H11F6NO2/c1-2-21-10(20)11(14,15)9(19)8-6(12(16,17)18)4-3-5-7(8)13/h3-5,9H,2,19H2,1H3/t9-/m1/s1
InChIKeyRAQFXIVJJBNHLT-SECBINFHSA-N
MW315.21 g/mol
LogP3.04
Rot. Bonds4

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

ethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate (PubChem CID 171242247) has the molecular formula C12H11F6NO2 and a molecular weight of 315.21 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate
PubChem CID171242247
Molecular FormulaC12H11F6NO2
Molecular Weight315.21 g/mol
Exact Mass315.07
IUPAC Nameethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C12H11F6NO2/c1-2-21-10(20)11(14,15)9(19)8-6(12(16,17)18)4-3-5-7(8)13/h3-5,9H,2,19H2,1H3/t9-/m1/s1
InChIKeyRAQFXIVJJBNHLT-SECBINFHSA-N
XLogP3.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
CID 171255743
ethyl (3S)-3-amino-3-(3,6-difluoro-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171256489
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-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171248576
ethyl (3S)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171249379
ethyl (3S)-3-amino-2,2-difluoro-3-(2,4,6-trifluorophenyl)propanoate;hydrochloride
CID 171248022
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
(2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66512908
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227313
ethyl (3S)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171256529
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate (CID 171242247) is ethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(F)(F)[C@H](N)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of ethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate?
The InChIKey is RAQFXIVJJBNHLT-SECBINFHSA-N. The full InChI is InChI=1S/C12H11F6NO2/c1-2-21-10(20)11(14,15)9(19)8-6(12(16,17)18)4-3-5-7(8)13/h3-5,9H,2,19H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate?
ethyl (3R)-3-amino-2,2-difluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanoate has a molecular weight of 315.21 g/mol, XLogP of 3.04, 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-6-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171242247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).