3-(2-adamantylamino)-2,2-difluoropropane-1-sulfinic acid

C13H21F2NO2S — CID 58691982

IUPAC3-(2-adamantylamino)-2,2-difluoropropane-1-sulfinic acid
SMILESO=S(O)CC(F)(F)CNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H21F2NO2S/c14-13(15,7-19(17)18)6-16-12-10-2-8-1-9(4-10)5-11(12)3-8/h8-12,16H,1-7H2,(H,17,18)
InChIKeyCGNWTVWCJXLMFL-UHFFFAOYSA-N
MW293.38 g/mol
LogP2.26
Rot. Bonds5

About 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfinic acid

3-(2-adamantylamino)-2,2-difluoropropane-1-sulfinic acid (PubChem CID 58691982) has the molecular formula C13H21F2NO2S and a molecular weight of 293.38 g/mol. Its IUPAC name is 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name3-(2-adamantylamino)-2,2-difluoropropane-1-sulfinic acid
PubChem CID58691982
Molecular FormulaC13H21F2NO2S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name3-(2-adamantylamino)-2,2-difluoropropane-1-sulfinic acid
SMILESO=S(O)CC(F)(F)CNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H21F2NO2S/c14-13(15,7-19(17)18)6-16-12-10-2-8-1-9(4-10)5-11(12)3-8/h8-12,16H,1-7H2,(H,17,18)
InChIKeyCGNWTVWCJXLMFL-UHFFFAOYSA-N
XLogP2.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfinic acid?
The IUPAC name of 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfinic acid (CID 58691982) is 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfinic acid.
What is the SMILES notation for 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfinic acid?
The canonical SMILES for 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfinic acid is O=S(O)CC(F)(F)CNC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfinic acid?
The InChIKey is CGNWTVWCJXLMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO2S/c14-13(15,7-19(17)18)6-16-12-10-2-8-1-9(4-10)5-11(12)3-8/h8-12,16H,1-7H2,(H,17,18).
What are the key properties of 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfinic acid?
3-(2-adamantylamino)-2,2-difluoropropane-1-sulfinic acid has a molecular weight of 293.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantylamino)-2,2-difluoropropane-1-sulfinic acid is sourced from PubChem (CID 58691982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).