2-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)ethanamine

C12H9F18NS — CID 88688632

IUPAC2-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)ethanamine
SMILESNCCSC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F18NS/c13-4(32-2-1-31)3-5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)30/h4H,1-3,31H2
InChIKeyOLLRQBQVUOQIHO-UHFFFAOYSA-N
MW541.24 g/mol
LogP6.37
Rot. Bonds11

About 2-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)ethanamine

2-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)ethanamine (PubChem CID 88688632) has the molecular formula C12H9F18NS and a molecular weight of 541.24 g/mol. Its IUPAC name is 2-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)ethanamine.

Molecular Properties

Compound Name2-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)ethanamine
PubChem CID88688632
Molecular FormulaC12H9F18NS
Molecular Weight541.24 g/mol
Exact Mass541.02
IUPAC Name2-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)ethanamine
SMILESNCCSC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F18NS/c13-4(32-2-1-31)3-5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)30/h4H,1-3,31H2
InChIKeyOLLRQBQVUOQIHO-UHFFFAOYSA-N
XLogP6.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.24
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)ethanamine?
The IUPAC name of 2-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)ethanamine (CID 88688632) is 2-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)ethanamine.
What is the SMILES notation for 2-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)ethanamine?
The canonical SMILES for 2-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)ethanamine is NCCSC(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)ethanamine?
The InChIKey is OLLRQBQVUOQIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F18NS/c13-4(32-2-1-31)3-5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)30/h4H,1-3,31H2.
What are the key properties of 2-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)ethanamine?
2-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)ethanamine has a molecular weight of 541.24 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)ethanamine is sourced from PubChem (CID 88688632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).