bis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride

C14H22Cl2F8N4O2 — CID 158386943

IUPACbis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride
SMILESC[C@H](N)C(=O)N1CC(F)(F)C(F)(F)C1.C[C@H](N)C(=O)N1CC(F)(F)C(F)(F)C1.Cl.Cl
InChIInChI=1S/2C7H10F4N2O.2ClH/c2*1-4(12)5(14)13-2-6(8,9)7(10,11)3-13;;/h2*4H,2-3,12H2,1H3;2*1H/t2*4-;;/m00../s1
InChIKeyGWMDJPSMHAKEBZ-UCQVOLLVSA-N
MW501.25 g/mol
LogP1.74
Rot. Bonds2

About bis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride

bis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride (PubChem CID 158386943) has the molecular formula C14H22Cl2F8N4O2 and a molecular weight of 501.25 g/mol. Its IUPAC name is bis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride.

Molecular Properties

Compound Namebis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride
PubChem CID158386943
Molecular FormulaC14H22Cl2F8N4O2
Molecular Weight501.25 g/mol
Exact Mass500.10
IUPAC Namebis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride
SMILESC[C@H](N)C(=O)N1CC(F)(F)C(F)(F)C1.C[C@H](N)C(=O)N1CC(F)(F)C(F)(F)C1.Cl.Cl
InChIInChI=1S/2C7H10F4N2O.2ClH/c2*1-4(12)5(14)13-2-6(8,9)7(10,11)3-13;;/h2*4H,2-3,12H2,1H3;2*1H/t2*4-;;/m00../s1
InChIKeyGWMDJPSMHAKEBZ-UCQVOLLVSA-N
XLogP1.74
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.25
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 bis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride?
The IUPAC name of bis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride (CID 158386943) is bis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride.
What is the SMILES notation for bis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride?
The canonical SMILES for bis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride is C[C@H](N)C(=O)N1CC(F)(F)C(F)(F)C1.C[C@H](N)C(=O)N1CC(F)(F)C(F)(F)C1.Cl.Cl.
What is the InChIKey of bis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride?
The InChIKey is GWMDJPSMHAKEBZ-UCQVOLLVSA-N. The full InChI is InChI=1S/2C7H10F4N2O.2ClH/c2*1-4(12)5(14)13-2-6(8,9)7(10,11)3-13;;/h2*4H,2-3,12H2,1H3;2*1H/t2*4-;;/m00../s1.
What are the key properties of bis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride?
bis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride has a molecular weight of 501.25 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride is sourced from PubChem (CID 158386943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).