N-[(2-methylthiolan-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C10H18F3NOS — CID 80721973

IUPACN-[(2-methylthiolan-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCC1(CNCCOCC(F)(F)F)CCCS1
InChIInChI=1S/C10H18F3NOS/c1-9(3-2-6-16-9)7-14-4-5-15-8-10(11,12)13/h14H,2-8H2,1H3
InChIKeySHOJYLGZQSBQPP-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.44
Rot. Bonds6

About N-[(2-methylthiolan-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(2-methylthiolan-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 80721973) has the molecular formula C10H18F3NOS and a molecular weight of 257.32 g/mol. Its IUPAC name is N-[(2-methylthiolan-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(2-methylthiolan-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID80721973
Molecular FormulaC10H18F3NOS
Molecular Weight257.32 g/mol
Exact Mass257.11
IUPAC NameN-[(2-methylthiolan-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCC1(CNCCOCC(F)(F)F)CCCS1
InChIInChI=1S/C10H18F3NOS/c1-9(3-2-6-16-9)7-14-4-5-15-8-10(11,12)13/h14H,2-8H2,1H3
InChIKeySHOJYLGZQSBQPP-UHFFFAOYSA-N
XLogP2.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.44
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-[(2-methylthiolan-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 80721973) is N-[(2-methylthiolan-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(2-methylthiolan-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(2-methylthiolan-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is CC1(CNCCOCC(F)(F)F)CCCS1.
What is the InChIKey of N-[(2-methylthiolan-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is SHOJYLGZQSBQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NOS/c1-9(3-2-6-16-9)7-14-4-5-15-8-10(11,12)13/h14H,2-8H2,1H3.
What are the key properties of N-[(2-methylthiolan-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(2-methylthiolan-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 257.32 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylthiolan-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 80721973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).