N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine

C9H14F3NOS — CID 107094653

IUPACN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
SMILESFC(F)(F)SCCNCC1CCC=CO1
InChIInChI=1S/C9H14F3NOS/c10-9(11,12)15-6-4-13-7-8-3-1-2-5-14-8/h2,5,8,13H,1,3-4,6-7H2
InChIKeySVMQWKXOCZIEOB-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.52
Rot. Bonds5

About N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 107094653) has the molecular formula C9H14F3NOS and a molecular weight of 241.28 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID107094653
Molecular FormulaC9H14F3NOS
Molecular Weight241.28 g/mol
Exact Mass241.07
IUPAC NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
SMILESFC(F)(F)SCCNCC1CCC=CO1
InChIInChI=1S/C9H14F3NOS/c10-9(11,12)15-6-4-13-7-8-3-1-2-5-14-8/h2,5,8,13H,1,3-4,6-7H2
InChIKeySVMQWKXOCZIEOB-UHFFFAOYSA-N
XLogP2.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.52
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 N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine (CID 107094653) is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine is FC(F)(F)SCCNCC1CCC=CO1.
What is the InChIKey of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is SVMQWKXOCZIEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NOS/c10-9(11,12)15-6-4-13-7-8-3-1-2-5-14-8/h2,5,8,13H,1,3-4,6-7H2.
What are the key properties of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine?
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 241.28 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 107094653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).