(2S,3S)-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-1-ium-2-carboxylic acid;chloride;hydrate

C7H11ClF5NO3 — CID 139188970

IUPAC(2S,3S)-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-1-ium-2-carboxylic acid;chloride;hydrate
SMILESO.O=C(O)[C@H]1[NH2+]CC[C@@H]1C(F)(F)C(F)(F)F.[Cl-]
InChIInChI=1S/C7H8F5NO2.ClH.H2O/c8-6(9,7(10,11)12)3-1-2-13-4(3)5(14)15;;/h3-4,13H,1-2H2,(H,14,15);1H;1H2/t3-,4-;;/m0../s1
InChIKeyKZOHWYNYNQTJFB-RGVONZFCSA-N
MW287.61 g/mol
LogP-3.60
Rot. Bonds2

About (2S,3S)-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-1-ium-2-carboxylic acid;chloride;hydrate

(2S,3S)-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-1-ium-2-carboxylic acid;chloride;hydrate (PubChem CID 139188970) has the molecular formula C7H11ClF5NO3 and a molecular weight of 287.61 g/mol. Its IUPAC name is (2S,3S)-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-1-ium-2-carboxylic acid;chloride;hydrate.

Molecular Properties

Compound Name(2S,3S)-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-1-ium-2-carboxylic acid;chloride;hydrate
PubChem CID139188970
Molecular FormulaC7H11ClF5NO3
Molecular Weight287.61 g/mol
Exact Mass287.03
IUPAC Name(2S,3S)-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-1-ium-2-carboxylic acid;chloride;hydrate
SMILESO.O=C(O)[C@H]1[NH2+]CC[C@@H]1C(F)(F)C(F)(F)F.[Cl-]
InChIInChI=1S/C7H8F5NO2.ClH.H2O/c8-6(9,7(10,11)12)3-1-2-13-4(3)5(14)15;;/h3-4,13H,1-2H2,(H,14,15);1H;1H2/t3-,4-;;/m0../s1
InChIKeyKZOHWYNYNQTJFB-RGVONZFCSA-N
XLogP-3.60
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.61
LogP ≤ 5-3.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-1-ium-2-carboxylic acid;chloride;hydrate?
The IUPAC name of (2S,3S)-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-1-ium-2-carboxylic acid;chloride;hydrate (CID 139188970) is (2S,3S)-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-1-ium-2-carboxylic acid;chloride;hydrate.
What is the SMILES notation for (2S,3S)-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-1-ium-2-carboxylic acid;chloride;hydrate?
The canonical SMILES for (2S,3S)-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-1-ium-2-carboxylic acid;chloride;hydrate is O.O=C(O)[C@H]1[NH2+]CC[C@@H]1C(F)(F)C(F)(F)F.[Cl-].
What is the InChIKey of (2S,3S)-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-1-ium-2-carboxylic acid;chloride;hydrate?
The InChIKey is KZOHWYNYNQTJFB-RGVONZFCSA-N. The full InChI is InChI=1S/C7H8F5NO2.ClH.H2O/c8-6(9,7(10,11)12)3-1-2-13-4(3)5(14)15;;/h3-4,13H,1-2H2,(H,14,15);1H;1H2/t3-,4-;;/m0../s1.
What are the key properties of (2S,3S)-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-1-ium-2-carboxylic acid;chloride;hydrate?
(2S,3S)-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-1-ium-2-carboxylic acid;chloride;hydrate has a molecular weight of 287.61 g/mol, XLogP of -3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidin-1-ium-2-carboxylic acid;chloride;hydrate is sourced from PubChem (CID 139188970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).