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

C9H17F2NO2S — CID 58691837

IUPAC3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfinic acid
SMILESO=S(O)CC(F)(F)CNCC1CCCC1
InChIInChI=1S/C9H17F2NO2S/c10-9(11,7-15(13)14)6-12-5-8-3-1-2-4-8/h8,12H,1-7H2,(H,13,14)
InChIKeyHVKHGWNEZUDWSF-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.62
Rot. Bonds6

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

3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfinic acid (PubChem CID 58691837) has the molecular formula C9H17F2NO2S and a molecular weight of 241.30 g/mol. Its IUPAC name is 3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfinic acid
PubChem CID58691837
Molecular FormulaC9H17F2NO2S
Molecular Weight241.30 g/mol
Exact Mass241.09
IUPAC Name3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfinic acid
SMILESO=S(O)CC(F)(F)CNCC1CCCC1
InChIInChI=1S/C9H17F2NO2S/c10-9(11,7-15(13)14)6-12-5-8-3-1-2-4-8/h8,12H,1-7H2,(H,13,14)
InChIKeyHVKHGWNEZUDWSF-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclohexylmethylamino)-2,2-difluoropropan-1-ol
CID 104857665
N-(cyclohexylmethyl)-2,2,4,4-tetrafluoropentan-1-amine
CID 158786871
N-(cyclohexylmethyl)-2-methoxy-2-methylpropan-1-amine
CID 115757000
tert-butyl 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]piperidine-1-carboxylate
CID 104857530
N-(cycloheptylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 79558553
1-cyclobutyl-N-(cyclobutylmethyl)methanamine
CID 54206114
3-(cyclopentylmethylamino)-2-methylpropane-1,2-diol
CID 66171290
2,2-difluoro-3-[(1-methylpiperidin-3-yl)methylamino]propan-1-ol
CID 106172829
2,2-difluoro-3-[(1-methylpiperidin-4-yl)methylamino]propan-1-ol
CID 106173015
N-(cyclohexylmethyl)-4,4,4-trifluorobutan-1-amine
CID 115486702
1-N-(cyclopropylmethyl)-2-methylpropane-1,2-diamine
CID 61264893
2-cyclobutylethanesulfinic acid
CID 57445488

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfinic acid?
The IUPAC name of 3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfinic acid (CID 58691837) is 3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfinic acid.
What is the SMILES notation for 3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfinic acid?
The canonical SMILES for 3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfinic acid is O=S(O)CC(F)(F)CNCC1CCCC1.
What is the InChIKey of 3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfinic acid?
The InChIKey is HVKHGWNEZUDWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO2S/c10-9(11,7-15(13)14)6-12-5-8-3-1-2-4-8/h8,12H,1-7H2,(H,13,14).
What are the key properties of 3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfinic acid?
3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfinic acid has a molecular weight of 241.30 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfinic acid is sourced from PubChem (CID 58691837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).