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

C7H13F2NO3S — CID 11673062

IUPAC3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CNCC1CC1
InChIInChI=1S/C7H13F2NO3S/c8-7(9,5-14(11,12)13)4-10-3-6-1-2-6/h6,10H,1-5H2,(H,11,12,13)
InChIKeyVUUDESHDNWZGNR-UHFFFAOYSA-N
MW229.25 g/mol
LogP0.51
Rot. Bonds6

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

3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfonic acid (PubChem CID 11673062) has the molecular formula C7H13F2NO3S and a molecular weight of 229.25 g/mol. Its IUPAC name is 3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfonic acid
PubChem CID11673062
Molecular FormulaC7H13F2NO3S
Molecular Weight229.25 g/mol
Exact Mass229.06
IUPAC Name3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CNCC1CC1
InChIInChI=1S/C7H13F2NO3S/c8-7(9,5-14(11,12)13)4-10-3-6-1-2-6/h6,10H,1-5H2,(H,11,12,13)
InChIKeyVUUDESHDNWZGNR-UHFFFAOYSA-N
XLogP0.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2,2,2-Trifluoroethyl)amino]-1-propanesulfonic acid
CID 11708359
(2S)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid
CID 58691865
3-(Cyclopropylmethylamino)-2-fluoropropane-1-sulfinic acid
CID 58691872
(2R)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691880
(2R)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid
CID 58691896
3-(Cyclopropylamino)-2-fluoropropane-1-sulfonic acid
CID 58691912
3-(Tert-butylamino)-2,2-difluoropropane-1-sulfonic acid
CID 58691940
(2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691948
3-(Cyclopropylamino)-2,2-difluoropropane-1-sulfonic acid
CID 58691990
3-(Cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691995
3-(Cyclopropylamino)-2,2-difluoropropane-1-sulfinic acid
CID 58692025
3-(Cyclopropylmethylamino)-2,2-difluoropropane-1-sulfinic acid
CID 58692047

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfonic acid?
The IUPAC name of 3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfonic acid (CID 11673062) is 3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfonic acid is O=S(=O)(O)CC(F)(F)CNCC1CC1.
What is the InChIKey of 3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfonic acid?
The InChIKey is VUUDESHDNWZGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO3S/c8-7(9,5-14(11,12)13)4-10-3-6-1-2-6/h6,10H,1-5H2,(H,11,12,13).
What are the key properties of 3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfonic acid?
3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfonic acid has a molecular weight of 229.25 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylamino)-2,2-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 11673062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).