2-[[1-(2,2-difluoropropyl)pyrrolidine-2-carbonyl]amino]-1,1-difluoroethanesulfonic acid

C10H16F4N2O4S — CID 174135361

IUPAC2-[[1-(2,2-difluoropropyl)pyrrolidine-2-carbonyl]amino]-1,1-difluoroethanesulfonic acid
SMILESCC(F)(F)CN1CCCC1C(=O)NCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H16F4N2O4S/c1-9(11,12)6-16-4-2-3-7(16)8(17)15-5-10(13,14)21(18,19)20/h7H,2-6H2,1H3,(H,15,17)(H,18,19,20)
InChIKeyBQHKEHSYGKITKX-UHFFFAOYSA-N
MW336.31 g/mol
LogP0.70
Rot. Bonds6

About 2-[[1-(2,2-difluoropropyl)pyrrolidine-2-carbonyl]amino]-1,1-difluoroethanesulfonic acid

2-[[1-(2,2-difluoropropyl)pyrrolidine-2-carbonyl]amino]-1,1-difluoroethanesulfonic acid (PubChem CID 174135361) has the molecular formula C10H16F4N2O4S and a molecular weight of 336.31 g/mol. Its IUPAC name is 2-[[1-(2,2-difluoropropyl)pyrrolidine-2-carbonyl]amino]-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[[1-(2,2-difluoropropyl)pyrrolidine-2-carbonyl]amino]-1,1-difluoroethanesulfonic acid
PubChem CID174135361
Molecular FormulaC10H16F4N2O4S
Molecular Weight336.31 g/mol
Exact Mass336.08
IUPAC Name2-[[1-(2,2-difluoropropyl)pyrrolidine-2-carbonyl]amino]-1,1-difluoroethanesulfonic acid
SMILESCC(F)(F)CN1CCCC1C(=O)NCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H16F4N2O4S/c1-9(11,12)6-16-4-2-3-7(16)8(17)15-5-10(13,14)21(18,19)20/h7H,2-6H2,1H3,(H,15,17)(H,18,19,20)
InChIKeyBQHKEHSYGKITKX-UHFFFAOYSA-N
XLogP0.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,2-difluoropropyl)pyrrolidine-2-carbonyl]amino]-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[[1-(2,2-difluoropropyl)pyrrolidine-2-carbonyl]amino]-1,1-difluoroethanesulfonic acid (CID 174135361) is 2-[[1-(2,2-difluoropropyl)pyrrolidine-2-carbonyl]amino]-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[[1-(2,2-difluoropropyl)pyrrolidine-2-carbonyl]amino]-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[[1-(2,2-difluoropropyl)pyrrolidine-2-carbonyl]amino]-1,1-difluoroethanesulfonic acid is CC(F)(F)CN1CCCC1C(=O)NCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[[1-(2,2-difluoropropyl)pyrrolidine-2-carbonyl]amino]-1,1-difluoroethanesulfonic acid?
The InChIKey is BQHKEHSYGKITKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F4N2O4S/c1-9(11,12)6-16-4-2-3-7(16)8(17)15-5-10(13,14)21(18,19)20/h7H,2-6H2,1H3,(H,15,17)(H,18,19,20).
What are the key properties of 2-[[1-(2,2-difluoropropyl)pyrrolidine-2-carbonyl]amino]-1,1-difluoroethanesulfonic acid?
2-[[1-(2,2-difluoropropyl)pyrrolidine-2-carbonyl]amino]-1,1-difluoroethanesulfonic acid has a molecular weight of 336.31 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,2-difluoropropyl)pyrrolidine-2-carbonyl]amino]-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 174135361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).