3-amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid

C14H25F2NO3S — CID 148725123

IUPAC3-amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid
SMILESCC1CC2CC(CC(N)CCS(=O)(=O)O)CC(C2)C1(F)F
InChIInChI=1S/C14H25F2NO3S/c1-9-4-10-5-11(7-12(6-10)14(9,15)16)8-13(17)2-3-21(18,19)20/h9-13H,2-8,17H2,1H3,(H,18,19,20)
InChIKeyNZVVDDJQBMGTAY-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.69
Rot. Bonds5

About 3-amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid

3-amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid (PubChem CID 148725123) has the molecular formula C14H25F2NO3S and a molecular weight of 325.42 g/mol. Its IUPAC name is 3-amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid
PubChem CID148725123
Molecular FormulaC14H25F2NO3S
Molecular Weight325.42 g/mol
Exact Mass325.15
IUPAC Name3-amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid
SMILESCC1CC2CC(CC(N)CCS(=O)(=O)O)CC(C2)C1(F)F
InChIInChI=1S/C14H25F2NO3S/c1-9-4-10-5-11(7-12(6-10)14(9,15)16)8-13(17)2-3-21(18,19)20/h9-13H,2-8,17H2,1H3,(H,18,19,20)
InChIKeyNZVVDDJQBMGTAY-UHFFFAOYSA-N
XLogP2.69
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.69
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

(3R)-3-amino-3-cyclohexyl-2,2-difluoropropane-1-sulfonic acid
CID 11521729
3-Amino-3-cyclohexyl-2,2-difluoropropane-1-sulfonic acid
CID 11694544
3-amino-4-(2,2-difluoro-1-adamantyl)butane-1-sulfonic Acid
CID 11976181
3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic Acid
CID 11976185
(3S)-3-amino-3-cyclohexyl-2,2-difluoropropane-1-sulfonic acid
CID 58691942
1,1,2,2,3,3-Hexafluoro-3-[(3-methyl-9-bicyclo[3.3.1]nonanyl)sulfamoyl]propane-1-sulfonic acid
CID 91047780
4-Amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid
CID 149053840
3-[2-(3-Bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 156554612
3-amino-4-[(5S,7R)-2,2-difluoro-1-adamantyl]butane-1-sulfonic acid
CID 11529893
3-amino-4-[(3S,5R)-4,4-difluoro-1-adamantyl]butane-1-sulfonic acid
CID 11551553
4-Methylsulfonyl-1-[3-(trifluoromethyl)cyclohexyl]butan-1-amine
CID 105113393
(4,4-Difluorocyclohexyl)-(3-methylsulfonylcyclohexyl)methanamine
CID 105168795

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid?
The IUPAC name of 3-amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid (CID 148725123) is 3-amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid.
What is the SMILES notation for 3-amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid?
The canonical SMILES for 3-amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid is CC1CC2CC(CC(N)CCS(=O)(=O)O)CC(C2)C1(F)F.
What is the InChIKey of 3-amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid?
The InChIKey is NZVVDDJQBMGTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO3S/c1-9-4-10-5-11(7-12(6-10)14(9,15)16)8-13(17)2-3-21(18,19)20/h9-13H,2-8,17H2,1H3,(H,18,19,20).
What are the key properties of 3-amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid?
3-amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid has a molecular weight of 325.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid is sourced from PubChem (CID 148725123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).