(2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate

C12H13F2NO3 — CID 59658371

IUPAC(2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate
SMILESCC(=O)C(F)(F)c1ccc(C[C@H]([NH3+])C(=O)[O-])cc1
InChIInChI=1S/C12H13F2NO3/c1-7(16)12(13,14)9-4-2-8(3-5-9)6-10(15)11(17)18/h2-5,10H,6,15H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyLRMWMXWPWHVYOA-JTQLQIEISA-N
MW257.24 g/mol
LogP-0.73
Rot. Bonds5

About (2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate

(2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate (PubChem CID 59658371) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate
PubChem CID59658371
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name(2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate
SMILESCC(=O)C(F)(F)c1ccc(C[C@H]([NH3+])C(=O)[O-])cc1
InChIInChI=1S/C12H13F2NO3/c1-7(16)12(13,14)9-4-2-8(3-5-9)6-10(15)11(17)18/h2-5,10H,6,15H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyLRMWMXWPWHVYOA-JTQLQIEISA-N
XLogP-0.73
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate
CID 59658366
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
(2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate
CID 58271791
(2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate
CID 7085768
(2R)-2-azaniumyl-3-(4-iodophenyl)propanoate
CID 7047041
(2R)-3-(4-aminophenyl)-2-azaniumylpropanoate
CID 7135682
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
(2R)-2-azaniumyl-3-(4-chlorophenyl)propanoate
CID 6918890
1,1-difluoro-1-(4-fluorophenyl)propan-2-one
CID 83854791
[4-(1,1-difluoro-2-oxopropyl)phenyl]methylcarbamic acid
CID 134309125
(2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate
CID 139060676
(2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate
CID 40520293

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate (CID 59658371) is (2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate is CC(=O)C(F)(F)c1ccc(C[C@H]([NH3+])C(=O)[O-])cc1.
What is the InChIKey of (2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate?
The InChIKey is LRMWMXWPWHVYOA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-7(16)12(13,14)9-4-2-8(3-5-9)6-10(15)11(17)18/h2-5,10H,6,15H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate?
(2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate has a molecular weight of 257.24 g/mol, XLogP of -0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate is sourced from PubChem (CID 59658371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).