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

C7H13F2NO2S — CID 58692047

IUPAC3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfinic acid
SMILESO=S(O)CC(F)(F)CNCC1CC1
InChIInChI=1S/C7H13F2NO2S/c8-7(9,5-13(11)12)4-10-3-6-1-2-6/h6,10H,1-5H2,(H,11,12)
InChIKeyQBCISUKRNLQJNY-UHFFFAOYSA-N
MW213.25 g/mol
LogP0.84
Rot. Bonds6

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

3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfinic acid (PubChem CID 58692047) has the molecular formula C7H13F2NO2S and a molecular weight of 213.25 g/mol. Its IUPAC name is 3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfinic acid
PubChem CID58692047
Molecular FormulaC7H13F2NO2S
Molecular Weight213.25 g/mol
Exact Mass213.06
IUPAC Name3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfinic acid
SMILESO=S(O)CC(F)(F)CNCC1CC1
InChIInChI=1S/C7H13F2NO2S/c8-7(9,5-13(11)12)4-10-3-6-1-2-6/h6,10H,1-5H2,(H,11,12)
InChIKeyQBCISUKRNLQJNY-UHFFFAOYSA-N
XLogP0.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfinic acid?
The IUPAC name of 3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfinic acid (CID 58692047) is 3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfinic acid.
What is the SMILES notation for 3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfinic acid?
The canonical SMILES for 3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfinic acid is O=S(O)CC(F)(F)CNCC1CC1.
What is the InChIKey of 3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfinic acid?
The InChIKey is QBCISUKRNLQJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2S/c8-7(9,5-13(11)12)4-10-3-6-1-2-6/h6,10H,1-5H2,(H,11,12).
What are the key properties of 3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfinic acid?
3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfinic acid has a molecular weight of 213.25 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfinic acid is sourced from PubChem (CID 58692047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).