2-[3,3,4,4-tetrafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butyl]sulfanylethanamine

C9H10F11NOS — CID 87104313

IUPAC2-[3,3,4,4-tetrafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butyl]sulfanylethanamine
SMILESNCCSCCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H10F11NOS/c10-5(11,1-3-23-4-2-21)8(17,18)22-9(19,20)6(12,13)7(14,15)16/h1-4,21H2
InChIKeySMUQAHYSAIQWNW-UHFFFAOYSA-N
MW389.23 g/mol
LogP4.10
Rot. Bonds9

About 2-[3,3,4,4-tetrafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butyl]sulfanylethanamine

2-[3,3,4,4-tetrafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butyl]sulfanylethanamine (PubChem CID 87104313) has the molecular formula C9H10F11NOS and a molecular weight of 389.23 g/mol. Its IUPAC name is 2-[3,3,4,4-tetrafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[3,3,4,4-tetrafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butyl]sulfanylethanamine
PubChem CID87104313
Molecular FormulaC9H10F11NOS
Molecular Weight389.23 g/mol
Exact Mass389.03
IUPAC Name2-[3,3,4,4-tetrafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butyl]sulfanylethanamine
SMILESNCCSCCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H10F11NOS/c10-5(11,1-3-23-4-2-21)8(17,18)22-9(19,20)6(12,13)7(14,15)16/h1-4,21H2
InChIKeySMUQAHYSAIQWNW-UHFFFAOYSA-N
XLogP4.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3,4,4-tetrafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butyl]sulfanylethanamine?
The IUPAC name of 2-[3,3,4,4-tetrafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butyl]sulfanylethanamine (CID 87104313) is 2-[3,3,4,4-tetrafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butyl]sulfanylethanamine.
What is the SMILES notation for 2-[3,3,4,4-tetrafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butyl]sulfanylethanamine?
The canonical SMILES for 2-[3,3,4,4-tetrafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butyl]sulfanylethanamine is NCCSCCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[3,3,4,4-tetrafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butyl]sulfanylethanamine?
The InChIKey is SMUQAHYSAIQWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F11NOS/c10-5(11,1-3-23-4-2-21)8(17,18)22-9(19,20)6(12,13)7(14,15)16/h1-4,21H2.
What are the key properties of 2-[3,3,4,4-tetrafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butyl]sulfanylethanamine?
2-[3,3,4,4-tetrafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butyl]sulfanylethanamine has a molecular weight of 389.23 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,4,4-tetrafluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)butyl]sulfanylethanamine is sourced from PubChem (CID 87104313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).