3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfinic acid

C15H25F2NO2S — CID 58692019

IUPAC3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfinic acid
SMILESCC12CC3CC(C)(C1)CC(NCC(F)(F)CS(=O)O)(C3)C2
InChIInChI=1S/C15H25F2NO2S/c1-12-3-11-4-13(2,6-12)8-14(5-11,7-12)18-9-15(16,17)10-21(19)20/h11,18H,3-10H2,1-2H3,(H,19,20)
InChIKeyANHKDCCWCNPPPO-UHFFFAOYSA-N
MW321.43 g/mol
LogP3.18
Rot. Bonds5

About 3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfinic acid

3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfinic acid (PubChem CID 58692019) has the molecular formula C15H25F2NO2S and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfinic acid
PubChem CID58692019
Molecular FormulaC15H25F2NO2S
Molecular Weight321.43 g/mol
Exact Mass321.16
IUPAC Name3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfinic acid
SMILESCC12CC3CC(C)(C1)CC(NCC(F)(F)CS(=O)O)(C3)C2
InChIInChI=1S/C15H25F2NO2S/c1-12-3-11-4-13(2,6-12)8-14(5-11,7-12)18-9-15(16,17)10-21(19)20/h11,18H,3-10H2,1-2H3,(H,19,20)
InChIKeyANHKDCCWCNPPPO-UHFFFAOYSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfinic acid?
The IUPAC name of 3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfinic acid (CID 58692019) is 3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfinic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfinic acid?
The canonical SMILES for 3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfinic acid is CC12CC3CC(C)(C1)CC(NCC(F)(F)CS(=O)O)(C3)C2.
What is the InChIKey of 3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfinic acid?
The InChIKey is ANHKDCCWCNPPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2NO2S/c1-12-3-11-4-13(2,6-12)8-14(5-11,7-12)18-9-15(16,17)10-21(19)20/h11,18H,3-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfinic acid?
3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfinic acid has a molecular weight of 321.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfinic acid is sourced from PubChem (CID 58692019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).