lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate

C9H8ClFLiNO2 — CID 69119001

IUPAClithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate
SMILESC[C@H](Nc1ccc(F)c(Cl)c1)C(=O)[O-].[Li+]
InChIInChI=1S/C9H9ClFNO2.Li/c1-5(9(13)14)12-6-2-3-8(11)7(10)4-6;/h2-5,12H,1H3,(H,13,14);/q;+1/p-1/t5-;/m0./s1
InChIKeyZMLCAGIIXGCKOJ-JEDNCBNOSA-M
MW223.56 g/mol
LogP-1.97
Rot. Bonds3

About lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate

lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate (PubChem CID 69119001) has the molecular formula C9H8ClFLiNO2 and a molecular weight of 223.56 g/mol. Its IUPAC name is lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate.

Molecular Properties

Compound Namelithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate
PubChem CID69119001
Molecular FormulaC9H8ClFLiNO2
Molecular Weight223.56 g/mol
Exact Mass223.04
IUPAC Namelithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate
SMILESC[C@H](Nc1ccc(F)c(Cl)c1)C(=O)[O-].[Li+]
InChIInChI=1S/C9H9ClFNO2.Li/c1-5(9(13)14)12-6-2-3-8(11)7(10)4-6;/h2-5,12H,1H3,(H,13,14);/q;+1/p-1/t5-;/m0./s1
InChIKeyZMLCAGIIXGCKOJ-JEDNCBNOSA-M
XLogP-1.97
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.56
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate?
The IUPAC name of lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate (CID 69119001) is lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate.
What is the SMILES notation for lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate?
The canonical SMILES for lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate is C[C@H](Nc1ccc(F)c(Cl)c1)C(=O)[O-].[Li+].
What is the InChIKey of lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate?
The InChIKey is ZMLCAGIIXGCKOJ-JEDNCBNOSA-M. The full InChI is InChI=1S/C9H9ClFNO2.Li/c1-5(9(13)14)12-6-2-3-8(11)7(10)4-6;/h2-5,12H,1H3,(H,13,14);/q;+1/p-1/t5-;/m0./s1.
What are the key properties of lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate?
lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate has a molecular weight of 223.56 g/mol, XLogP of -1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate is sourced from PubChem (CID 69119001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).