2-methyl-N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine

C13H19F4NOS — CID 107558142

IUPAC2-methyl-N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1ccc(COCC(F)(F)C(F)F)s1
InChIInChI=1S/C13H19F4NOS/c1-9(2)5-18-6-10-3-4-11(20-10)7-19-8-13(16,17)12(14)15/h3-4,9,12,18H,5-8H2,1-2H3
InChIKeyKCACTDOXCFKRSO-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.91
Rot. Bonds9

About 2-methyl-N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine

2-methyl-N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine (PubChem CID 107558142) has the molecular formula C13H19F4NOS and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-methyl-N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
PubChem CID107558142
Molecular FormulaC13H19F4NOS
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Name2-methyl-N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1ccc(COCC(F)(F)C(F)F)s1
InChIInChI=1S/C13H19F4NOS/c1-9(2)5-18-6-10-3-4-11(20-10)7-19-8-13(16,17)12(14)15/h3-4,9,12,18H,5-8H2,1-2H3
InChIKeyKCACTDOXCFKRSO-UHFFFAOYSA-N
XLogP3.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine (CID 107558142) is 2-methyl-N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine is CC(C)CNCc1ccc(COCC(F)(F)C(F)F)s1.
What is the InChIKey of 2-methyl-N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is KCACTDOXCFKRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F4NOS/c1-9(2)5-18-6-10-3-4-11(20-10)7-19-8-13(16,17)12(14)15/h3-4,9,12,18H,5-8H2,1-2H3.
What are the key properties of 2-methyl-N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
2-methyl-N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 313.36 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 107558142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).