2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic acid

C14H23F2NO3S — CID 11976184

IUPAC2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic acid
SMILESNCC(CC12CC3CC(C1)C(F)(F)C(C3)C2)CS(=O)(=O)O
InChIInChI=1S/C14H23F2NO3S/c15-14(16)11-1-9-2-12(14)6-13(3-9,5-11)4-10(7-17)8-21(18,19)20/h9-12H,1-8,17H2,(H,18,19,20)
InChIKeyBYJSQKQLUBIMIP-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.30
Rot. Bonds5

About 2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic acid

2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic acid (PubChem CID 11976184) has the molecular formula C14H23F2NO3S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic acid
PubChem CID11976184
Molecular FormulaC14H23F2NO3S
Molecular Weight323.41 g/mol
Exact Mass323.14
IUPAC Name2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic acid
SMILESNCC(CC12CC3CC(C1)C(F)(F)C(C3)C2)CS(=O)(=O)O
InChIInChI=1S/C14H23F2NO3S/c15-14(16)11-1-9-2-12(14)6-13(3-9,5-11)4-10(7-17)8-21(18,19)20/h9-12H,1-8,17H2,(H,18,19,20)
InChIKeyBYJSQKQLUBIMIP-UHFFFAOYSA-N
XLogP2.30
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic acid?
The IUPAC name of 2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic acid (CID 11976184) is 2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic acid.
What is the SMILES notation for 2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic acid?
The canonical SMILES for 2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic acid is NCC(CC12CC3CC(C1)C(F)(F)C(C3)C2)CS(=O)(=O)O.
What is the InChIKey of 2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic acid?
The InChIKey is BYJSQKQLUBIMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO3S/c15-14(16)11-1-9-2-12(14)6-13(3-9,5-11)4-10(7-17)8-21(18,19)20/h9-12H,1-8,17H2,(H,18,19,20).
What are the key properties of 2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic acid?
2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic acid has a molecular weight of 323.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(4,4-difluoro-1-adamantyl)propane-1-sulfonic acid is sourced from PubChem (CID 11976184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).