3-(tert-butylamino)-2,2-difluoropropane-1-sulfinic acid

C7H15F2NO2S — CID 58691877

IUPAC3-(tert-butylamino)-2,2-difluoropropane-1-sulfinic acid
SMILESCC(C)(C)NCC(F)(F)CS(=O)O
InChIInChI=1S/C7H15F2NO2S/c1-6(2,3)10-4-7(8,9)5-13(11)12/h10H,4-5H2,1-3H3,(H,11,12)
InChIKeyUKIVTEVKBFFPGZ-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.23
Rot. Bonds4

About 3-(tert-butylamino)-2,2-difluoropropane-1-sulfinic acid

3-(tert-butylamino)-2,2-difluoropropane-1-sulfinic acid (PubChem CID 58691877) has the molecular formula C7H15F2NO2S and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-(tert-butylamino)-2,2-difluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name3-(tert-butylamino)-2,2-difluoropropane-1-sulfinic acid
PubChem CID58691877
Molecular FormulaC7H15F2NO2S
Molecular Weight215.26 g/mol
Exact Mass215.08
IUPAC Name3-(tert-butylamino)-2,2-difluoropropane-1-sulfinic acid
SMILESCC(C)(C)NCC(F)(F)CS(=O)O
InChIInChI=1S/C7H15F2NO2S/c1-6(2,3)10-4-7(8,9)5-13(11)12/h10H,4-5H2,1-3H3,(H,11,12)
InChIKeyUKIVTEVKBFFPGZ-UHFFFAOYSA-N
XLogP1.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(tert-butylamino)-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-(tert-butylamino)-2,2-difluoropropane-1-sulfinic acid?
The IUPAC name of 3-(tert-butylamino)-2,2-difluoropropane-1-sulfinic acid (CID 58691877) is 3-(tert-butylamino)-2,2-difluoropropane-1-sulfinic acid.
What is the SMILES notation for 3-(tert-butylamino)-2,2-difluoropropane-1-sulfinic acid?
The canonical SMILES for 3-(tert-butylamino)-2,2-difluoropropane-1-sulfinic acid is CC(C)(C)NCC(F)(F)CS(=O)O.
What is the InChIKey of 3-(tert-butylamino)-2,2-difluoropropane-1-sulfinic acid?
The InChIKey is UKIVTEVKBFFPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F2NO2S/c1-6(2,3)10-4-7(8,9)5-13(11)12/h10H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 3-(tert-butylamino)-2,2-difluoropropane-1-sulfinic acid?
3-(tert-butylamino)-2,2-difluoropropane-1-sulfinic acid has a molecular weight of 215.26 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-2,2-difluoropropane-1-sulfinic acid is sourced from PubChem (CID 58691877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).