2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]ethanamine

C8H16F3NOS — CID 63855986

IUPAC2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]ethanamine
SMILESCOCCCSCCNCC(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-13-4-2-5-14-6-3-12-7-8(9,10)11/h12H,2-7H2,1H3
InChIKeyCXZVLTJXKVPBLJ-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.91
Rot. Bonds8

About 2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]ethanamine

2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]ethanamine (PubChem CID 63855986) has the molecular formula C8H16F3NOS and a molecular weight of 231.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]ethanamine
PubChem CID63855986
Molecular FormulaC8H16F3NOS
Molecular Weight231.28 g/mol
Exact Mass231.09
IUPAC Name2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]ethanamine
SMILESCOCCCSCCNCC(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-13-4-2-5-14-6-3-12-7-8(9,10)11/h12H,2-7H2,1H3
InChIKeyCXZVLTJXKVPBLJ-UHFFFAOYSA-N
XLogP1.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]ethanamine (CID 63855986) is 2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]ethanamine is COCCCSCCNCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]ethanamine?
The InChIKey is CXZVLTJXKVPBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NOS/c1-13-4-2-5-14-6-3-12-7-8(9,10)11/h12H,2-7H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]ethanamine?
2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]ethanamine has a molecular weight of 231.28 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 63855986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).