1-(1-adamantyl)-N-(4,4,4-trifluorobutylsulfanyl)ethanamine

C16H26F3NS — CID 170243018

IUPAC1-(1-adamantyl)-N-(4,4,4-trifluorobutylsulfanyl)ethanamine
SMILESCC(NSCCCC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26F3NS/c1-11(20-21-4-2-3-16(17,18)19)15-8-12-5-13(9-15)7-14(6-12)10-15/h11-14,20H,2-10H2,1H3
InChIKeyVUVXBPZXSXJIED-UHFFFAOYSA-N
MW321.45 g/mol
LogP5.17
Rot. Bonds6

About 1-(1-adamantyl)-N-(4,4,4-trifluorobutylsulfanyl)ethanamine

1-(1-adamantyl)-N-(4,4,4-trifluorobutylsulfanyl)ethanamine (PubChem CID 170243018) has the molecular formula C16H26F3NS and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-(4,4,4-trifluorobutylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-(4,4,4-trifluorobutylsulfanyl)ethanamine
PubChem CID170243018
Molecular FormulaC16H26F3NS
Molecular Weight321.45 g/mol
Exact Mass321.17
IUPAC Name1-(1-adamantyl)-N-(4,4,4-trifluorobutylsulfanyl)ethanamine
SMILESCC(NSCCCC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26F3NS/c1-11(20-21-4-2-3-16(17,18)19)15-8-12-5-13(9-15)7-14(6-12)10-15/h11-14,20H,2-10H2,1H3
InChIKeyVUVXBPZXSXJIED-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.45
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-(4,4,4-trifluorobutylsulfanyl)ethanamine?
The IUPAC name of 1-(1-adamantyl)-N-(4,4,4-trifluorobutylsulfanyl)ethanamine (CID 170243018) is 1-(1-adamantyl)-N-(4,4,4-trifluorobutylsulfanyl)ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-N-(4,4,4-trifluorobutylsulfanyl)ethanamine?
The canonical SMILES for 1-(1-adamantyl)-N-(4,4,4-trifluorobutylsulfanyl)ethanamine is CC(NSCCCC(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-N-(4,4,4-trifluorobutylsulfanyl)ethanamine?
The InChIKey is VUVXBPZXSXJIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3NS/c1-11(20-21-4-2-3-16(17,18)19)15-8-12-5-13(9-15)7-14(6-12)10-15/h11-14,20H,2-10H2,1H3.
What are the key properties of 1-(1-adamantyl)-N-(4,4,4-trifluorobutylsulfanyl)ethanamine?
1-(1-adamantyl)-N-(4,4,4-trifluorobutylsulfanyl)ethanamine has a molecular weight of 321.45 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-(4,4,4-trifluorobutylsulfanyl)ethanamine is sourced from PubChem (CID 170243018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).