(2S)-2-azaniumyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate

C9H8ClF3N2O2 — CID 7084833

IUPAC(2S)-2-azaniumyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate
SMILES[NH3+][C@@H](Cc1ncc(C(F)(F)F)cc1Cl)C(=O)[O-]
InChIInChI=1S/C9H8ClF3N2O2/c10-5-1-4(9(11,12)13)3-15-7(5)2-6(14)8(16)17/h1,3,6H,2,14H2,(H,16,17)/t6-/m0/s1
InChIKeyGNJOZTJDRGICDI-LURJTMIESA-N
MW268.62 g/mol
LogP-0.34
Rot. Bonds3

About (2S)-2-azaniumyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate

(2S)-2-azaniumyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate (PubChem CID 7084833) has the molecular formula C9H8ClF3N2O2 and a molecular weight of 268.62 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate
PubChem CID7084833
Molecular FormulaC9H8ClF3N2O2
Molecular Weight268.62 g/mol
Exact Mass268.02
IUPAC Name(2S)-2-azaniumyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate
SMILES[NH3+][C@@H](Cc1ncc(C(F)(F)F)cc1Cl)C(=O)[O-]
InChIInChI=1S/C9H8ClF3N2O2/c10-5-1-4(9(11,12)13)3-15-7(5)2-6(14)8(16)17/h1,3,6H,2,14H2,(H,16,17)/t6-/m0/s1
InChIKeyGNJOZTJDRGICDI-LURJTMIESA-N
XLogP-0.34
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.62
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate (CID 7084833) is (2S)-2-azaniumyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate is [NH3+][C@@H](Cc1ncc(C(F)(F)F)cc1Cl)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate?
The InChIKey is GNJOZTJDRGICDI-LURJTMIESA-N. The full InChI is InChI=1S/C9H8ClF3N2O2/c10-5-1-4(9(11,12)13)3-15-7(5)2-6(14)8(16)17/h1,3,6H,2,14H2,(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate?
(2S)-2-azaniumyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate has a molecular weight of 268.62 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoate is sourced from PubChem (CID 7084833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).