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

C12H17F4NOS — CID 107558143

IUPACN-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(COCC(F)(F)C(F)F)s1
InChIInChI=1S/C12H17F4NOS/c1-2-5-17-6-9-3-4-10(19-9)7-18-8-12(15,16)11(13)14/h3-4,11,17H,2,5-8H2,1H3
InChIKeyQYKAKOWINURGOM-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.66
Rot. Bonds9

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

N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine (PubChem CID 107558143) has the molecular formula C12H17F4NOS and a molecular weight of 299.33 g/mol. Its IUPAC name is N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
PubChem CID107558143
Molecular FormulaC12H17F4NOS
Molecular Weight299.33 g/mol
Exact Mass299.10
IUPAC NameN-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(COCC(F)(F)C(F)F)s1
InChIInChI=1S/C12H17F4NOS/c1-2-5-17-6-9-3-4-10(19-9)7-18-8-12(15,16)11(13)14/h3-4,11,17H,2,5-8H2,1H3
InChIKeyQYKAKOWINURGOM-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine (CID 107558143) is N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine is CCCNCc1ccc(COCC(F)(F)C(F)F)s1.
What is the InChIKey of N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is QYKAKOWINURGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F4NOS/c1-2-5-17-6-9-3-4-10(19-9)7-18-8-12(15,16)11(13)14/h3-4,11,17H,2,5-8H2,1H3.
What are the key properties of N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 299.33 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 107558143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).