2-methoxy-N-(4,4,4-trifluorobutylsulfanyl)ethanamine

C7H14F3NOS — CID 129302187

IUPAC2-methoxy-N-(4,4,4-trifluorobutylsulfanyl)ethanamine
SMILESCOCCNSCCCC(F)(F)F
InChIInChI=1S/C7H14F3NOS/c1-12-5-4-11-13-6-2-3-7(8,9)10/h11H,2-6H2,1H3
InChIKeyPAKLEEHSGVOWKX-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.21
Rot. Bonds7

About 2-methoxy-N-(4,4,4-trifluorobutylsulfanyl)ethanamine

2-methoxy-N-(4,4,4-trifluorobutylsulfanyl)ethanamine (PubChem CID 129302187) has the molecular formula C7H14F3NOS and a molecular weight of 217.26 g/mol. Its IUPAC name is 2-methoxy-N-(4,4,4-trifluorobutylsulfanyl)ethanamine.

Molecular Properties

Compound Name2-methoxy-N-(4,4,4-trifluorobutylsulfanyl)ethanamine
PubChem CID129302187
Molecular FormulaC7H14F3NOS
Molecular Weight217.26 g/mol
Exact Mass217.07
IUPAC Name2-methoxy-N-(4,4,4-trifluorobutylsulfanyl)ethanamine
SMILESCOCCNSCCCC(F)(F)F
InChIInChI=1S/C7H14F3NOS/c1-12-5-4-11-13-6-2-3-7(8,9)10/h11H,2-6H2,1H3
InChIKeyPAKLEEHSGVOWKX-UHFFFAOYSA-N
XLogP2.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-methoxy-N-(4,4,4-trifluorobutylsulfanyl)ethanamine?
The IUPAC name of 2-methoxy-N-(4,4,4-trifluorobutylsulfanyl)ethanamine (CID 129302187) is 2-methoxy-N-(4,4,4-trifluorobutylsulfanyl)ethanamine.
What is the SMILES notation for 2-methoxy-N-(4,4,4-trifluorobutylsulfanyl)ethanamine?
The canonical SMILES for 2-methoxy-N-(4,4,4-trifluorobutylsulfanyl)ethanamine is COCCNSCCCC(F)(F)F.
What is the InChIKey of 2-methoxy-N-(4,4,4-trifluorobutylsulfanyl)ethanamine?
The InChIKey is PAKLEEHSGVOWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3NOS/c1-12-5-4-11-13-6-2-3-7(8,9)10/h11H,2-6H2,1H3.
What are the key properties of 2-methoxy-N-(4,4,4-trifluorobutylsulfanyl)ethanamine?
2-methoxy-N-(4,4,4-trifluorobutylsulfanyl)ethanamine has a molecular weight of 217.26 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(4,4,4-trifluorobutylsulfanyl)ethanamine is sourced from PubChem (CID 129302187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).