3-(cyclohexylmethylamino)-1,1-difluoropropane-1-sulfonic acid

C10H19F2NO3S — CID 58691921

IUPAC3-(cyclohexylmethylamino)-1,1-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)CCNCC1CCCCC1
InChIInChI=1S/C10H19F2NO3S/c11-10(12,17(14,15)16)6-7-13-8-9-4-2-1-3-5-9/h9,13H,1-8H2,(H,14,15,16)
InChIKeyLRFHYCWXQCEWJK-UHFFFAOYSA-N
MW271.33 g/mol
LogP2.03
Rot. Bonds6

About 3-(cyclohexylmethylamino)-1,1-difluoropropane-1-sulfonic acid

3-(cyclohexylmethylamino)-1,1-difluoropropane-1-sulfonic acid (PubChem CID 58691921) has the molecular formula C10H19F2NO3S and a molecular weight of 271.33 g/mol. Its IUPAC name is 3-(cyclohexylmethylamino)-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(cyclohexylmethylamino)-1,1-difluoropropane-1-sulfonic acid
PubChem CID58691921
Molecular FormulaC10H19F2NO3S
Molecular Weight271.33 g/mol
Exact Mass271.11
IUPAC Name3-(cyclohexylmethylamino)-1,1-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)CCNCC1CCCCC1
InChIInChI=1S/C10H19F2NO3S/c11-10(12,17(14,15)16)6-7-13-8-9-4-2-1-3-5-9/h9,13H,1-8H2,(H,14,15,16)
InChIKeyLRFHYCWXQCEWJK-UHFFFAOYSA-N
XLogP2.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethylamino)-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 3-(cyclohexylmethylamino)-1,1-difluoropropane-1-sulfonic acid (CID 58691921) is 3-(cyclohexylmethylamino)-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(cyclohexylmethylamino)-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(cyclohexylmethylamino)-1,1-difluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)CCNCC1CCCCC1.
What is the InChIKey of 3-(cyclohexylmethylamino)-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is LRFHYCWXQCEWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F2NO3S/c11-10(12,17(14,15)16)6-7-13-8-9-4-2-1-3-5-9/h9,13H,1-8H2,(H,14,15,16).
What are the key properties of 3-(cyclohexylmethylamino)-1,1-difluoropropane-1-sulfonic acid?
3-(cyclohexylmethylamino)-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 271.33 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylamino)-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 58691921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).