3-(cyclopentylmethylamino)-1,1-difluoropropane-1-sulfinic acid

C9H17F2NO2S — CID 58691918

IUPAC3-(cyclopentylmethylamino)-1,1-difluoropropane-1-sulfinic acid
SMILESO=S(O)C(F)(F)CCNCC1CCCC1
InChIInChI=1S/C9H17F2NO2S/c10-9(11,15(13)14)5-6-12-7-8-3-1-2-4-8/h8,12H,1-7H2,(H,13,14)
InChIKeyZQUHGGHLLUIQLJ-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.97
Rot. Bonds6

About 3-(cyclopentylmethylamino)-1,1-difluoropropane-1-sulfinic acid

3-(cyclopentylmethylamino)-1,1-difluoropropane-1-sulfinic acid (PubChem CID 58691918) has the molecular formula C9H17F2NO2S and a molecular weight of 241.30 g/mol. Its IUPAC name is 3-(cyclopentylmethylamino)-1,1-difluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name3-(cyclopentylmethylamino)-1,1-difluoropropane-1-sulfinic acid
PubChem CID58691918
Molecular FormulaC9H17F2NO2S
Molecular Weight241.30 g/mol
Exact Mass241.09
IUPAC Name3-(cyclopentylmethylamino)-1,1-difluoropropane-1-sulfinic acid
SMILESO=S(O)C(F)(F)CCNCC1CCCC1
InChIInChI=1S/C9H17F2NO2S/c10-9(11,15(13)14)5-6-12-7-8-3-1-2-4-8/h8,12H,1-7H2,(H,13,14)
InChIKeyZQUHGGHLLUIQLJ-UHFFFAOYSA-N
XLogP1.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethylamino)-1,1-difluoropropane-1-sulfinic acid?
The IUPAC name of 3-(cyclopentylmethylamino)-1,1-difluoropropane-1-sulfinic acid (CID 58691918) is 3-(cyclopentylmethylamino)-1,1-difluoropropane-1-sulfinic acid.
What is the SMILES notation for 3-(cyclopentylmethylamino)-1,1-difluoropropane-1-sulfinic acid?
The canonical SMILES for 3-(cyclopentylmethylamino)-1,1-difluoropropane-1-sulfinic acid is O=S(O)C(F)(F)CCNCC1CCCC1.
What is the InChIKey of 3-(cyclopentylmethylamino)-1,1-difluoropropane-1-sulfinic acid?
The InChIKey is ZQUHGGHLLUIQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO2S/c10-9(11,15(13)14)5-6-12-7-8-3-1-2-4-8/h8,12H,1-7H2,(H,13,14).
What are the key properties of 3-(cyclopentylmethylamino)-1,1-difluoropropane-1-sulfinic acid?
3-(cyclopentylmethylamino)-1,1-difluoropropane-1-sulfinic acid has a molecular weight of 241.30 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylamino)-1,1-difluoropropane-1-sulfinic acid is sourced from PubChem (CID 58691918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).