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

C10H19F2NO3S — CID 11616013

IUPAC3-(cycloheptylamino)-2,2-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CNC1CCCCCC1
InChIInChI=1S/C10H19F2NO3S/c11-10(12,8-17(14,15)16)7-13-9-5-3-1-2-4-6-9/h9,13H,1-8H2,(H,14,15,16)
InChIKeyCKCFREGGFOKBDX-UHFFFAOYSA-N
MW271.33 g/mol
LogP1.82
Rot. Bonds5

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

3-(cycloheptylamino)-2,2-difluoropropane-1-sulfonic acid (PubChem CID 11616013) has the molecular formula C10H19F2NO3S and a molecular weight of 271.33 g/mol. Its IUPAC name is 3-(cycloheptylamino)-2,2-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(cycloheptylamino)-2,2-difluoropropane-1-sulfonic acid
PubChem CID11616013
Molecular FormulaC10H19F2NO3S
Molecular Weight271.33 g/mol
Exact Mass271.11
IUPAC Name3-(cycloheptylamino)-2,2-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CNC1CCCCCC1
InChIInChI=1S/C10H19F2NO3S/c11-10(12,8-17(14,15)16)7-13-9-5-3-1-2-4-6-9/h9,13H,1-8H2,(H,14,15,16)
InChIKeyCKCFREGGFOKBDX-UHFFFAOYSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 51.82
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

(2R)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid
CID 11528835
3-(Cyclopentylamino)-2,2-difluoropropane-1-sulfonic acid
CID 58691847
3-(Cyclohexylamino)-2,2-difluoropropane-1-sulfinic acid
CID 58691849
(2S)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid
CID 58691868
3-(Cycloheptylamino)-2-fluoropropane-1-sulfonic acid
CID 58691882
(2R)-3-(cycloheptylamino)-2-fluoropropane-1-sulfonic acid
CID 58691937
3-(Cycloheptylamino)-2-fluoropropane-1-sulfinic acid
CID 58691986
3-(Cyclohexylamino)-2,2-difluoropropane-1-sulfonic acid
CID 58691992
3-(Cycloheptylamino)-2,2-difluoropropane-1-sulfinic acid
CID 58692011
(2S)-3-(cycloheptylamino)-2-fluoropropane-1-sulfonic acid
CID 58692045
3-(Cyclohexylamino)-2-fluoropropane-1-sulfonic acid
CID 58692051
(2R)-2-(cycloheptylamino)-2-fluoropropane-1-sulfonic acid
CID 87925243

Frequently Asked Questions

What is the IUPAC name of 3-(cycloheptylamino)-2,2-difluoropropane-1-sulfonic acid?
The IUPAC name of 3-(cycloheptylamino)-2,2-difluoropropane-1-sulfonic acid (CID 11616013) is 3-(cycloheptylamino)-2,2-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(cycloheptylamino)-2,2-difluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(cycloheptylamino)-2,2-difluoropropane-1-sulfonic acid is O=S(=O)(O)CC(F)(F)CNC1CCCCCC1.
What is the InChIKey of 3-(cycloheptylamino)-2,2-difluoropropane-1-sulfonic acid?
The InChIKey is CKCFREGGFOKBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F2NO3S/c11-10(12,8-17(14,15)16)7-13-9-5-3-1-2-4-6-9/h9,13H,1-8H2,(H,14,15,16).
What are the key properties of 3-(cycloheptylamino)-2,2-difluoropropane-1-sulfonic acid?
3-(cycloheptylamino)-2,2-difluoropropane-1-sulfonic acid has a molecular weight of 271.33 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cycloheptylamino)-2,2-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 11616013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).