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

C12H10F17NS — CID 54419277

IUPAC2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethanamine
SMILESNCCSCCC(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/C12H10F17NS/c13-5(14,1-3-31-4-2-30)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h1-4,30H2
InChIKeyVZQOVIGLMDQPFS-UHFFFAOYSA-N
MW523.25 g/mol
LogP6.08
Rot. Bonds11

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

2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethanamine (PubChem CID 54419277) has the molecular formula C12H10F17NS and a molecular weight of 523.25 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethanamine.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethanamine
PubChem CID54419277
Molecular FormulaC12H10F17NS
Molecular Weight523.25 g/mol
Exact Mass523.03
IUPAC Name2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethanamine
SMILESNCCSCCC(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/C12H10F17NS/c13-5(14,1-3-31-4-2-30)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h1-4,30H2
InChIKeyVZQOVIGLMDQPFS-UHFFFAOYSA-N
XLogP6.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.25
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

C6F13C2H4Sch2CH2NH2
CID 85791447
3-(4,4,5,5,5-Pentafluoropentylsulfanyl)propan-1-amine
CID 15485804
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
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
1-(4,4,5,5,5-Pentafluoropentylsulfanyl)propan-1-amine
CID 153916769

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethanamine?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethanamine (CID 54419277) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethanamine.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethanamine?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethanamine is NCCSCCC(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-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethanamine?
The InChIKey is VZQOVIGLMDQPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F17NS/c13-5(14,1-3-31-4-2-30)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h1-4,30H2.
What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethanamine?
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethanamine has a molecular weight of 523.25 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethanamine is sourced from PubChem (CID 54419277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).