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

C12H6F21NS — CID 23324458

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)ethanamine
SMILESNCCSC(F)(F)C(F)(F)C(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/C12H6F21NS/c13-3(14,5(17,18)7(21,22)9(25,26)11(29,30)31)4(15,16)6(19,20)8(23,24)10(27,28)12(32,33)35-2-1-34/h1-2,34H2
InChIKeyJUJCXPXBMXOCGR-UHFFFAOYSA-N
MW595.21 g/mol
LogP6.92
Rot. Bonds11

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

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)ethanamine (PubChem CID 23324458) has the molecular formula C12H6F21NS and a molecular weight of 595.21 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)ethanamine.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)ethanamine
PubChem CID23324458
Molecular FormulaC12H6F21NS
Molecular Weight595.21 g/mol
Exact Mass594.99
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)ethanamine
SMILESNCCSC(F)(F)C(F)(F)C(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/C12H6F21NS/c13-3(14,5(17,18)7(21,22)9(25,26)11(29,30)31)4(15,16)6(19,20)8(23,24)10(27,28)12(32,33)35-2-1-34/h1-2,34H2
InChIKeyJUJCXPXBMXOCGR-UHFFFAOYSA-N
XLogP6.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.21
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

C6F13C2H4Sch2CH2NH2
CID 85791447
3-(4,4,5,5,5-Pentafluoropentylsulfanyl)propan-1-amine
CID 15485804
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecylsulfanyl)ethanamine
CID 54419277
2-(3,3,5,5,6,6,7,7,8,8,8-Undecafluorooctylsulfanyl)ethylazanium;chloride
CID 87104514
2-(3,3,5,5,6,6,7,7,8,8,8-Undecafluorooctylsulfanyl)ethanamine
CID 87104515
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctylsulfinyl)ethanamine
CID 87198528
2-(3,3,4,4,5,5,6,6,6-Nonafluorohexylsulfanyl)ethanamine
CID 87277641
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexylsulfanyl)ethanamine
CID 87277642
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfanyl)ethanamine
CID 87277653
9-(4,4,5,5,5-Pentafluoropentylsulfanyl)nonan-1-amine
CID 87718845
2-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Octadecafluorodecylsulfanyl)ethanamine
CID 88688632
2-(4,4,6,6-Tetrafluorooctylsulfanyl)ethanamine
CID 161976444

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)ethanamine?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)ethanamine (CID 23324458) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)ethanamine.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)ethanamine?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)ethanamine is NCCSC(F)(F)C(F)(F)C(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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)ethanamine?
The InChIKey is JUJCXPXBMXOCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F21NS/c13-3(14,5(17,18)7(21,22)9(25,26)11(29,30)31)4(15,16)6(19,20)8(23,24)10(27,28)12(32,33)35-2-1-34/h1-2,34H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)ethanamine?
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)ethanamine has a molecular weight of 595.21 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)ethanamine is sourced from PubChem (CID 23324458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).