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

C12H17F4NOS — CID 107558146

IUPACN-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(COCC(F)(F)C(F)F)s1
InChIInChI=1S/C12H17F4NOS/c1-8(2)17-5-9-3-4-10(19-9)6-18-7-12(15,16)11(13)14/h3-4,8,11,17H,5-7H2,1-2H3
InChIKeyHQXFCJAUJHGAMS-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.66
Rot. Bonds8

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

N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine (PubChem CID 107558146) 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-2-amine.

Molecular Properties

Compound NameN-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine
PubChem CID107558146
Molecular FormulaC12H17F4NOS
Molecular Weight299.33 g/mol
Exact Mass299.10
IUPAC NameN-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(COCC(F)(F)C(F)F)s1
InChIInChI=1S/C12H17F4NOS/c1-8(2)17-5-9-3-4-10(19-9)6-18-7-12(15,16)11(13)14/h3-4,8,11,17H,5-7H2,1-2H3
InChIKeyHQXFCJAUJHGAMS-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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': '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-2-amine?
The IUPAC name of N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine (CID 107558146) is N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine is CC(C)NCc1ccc(COCC(F)(F)C(F)F)s1.
What is the InChIKey of N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine?
The InChIKey is HQXFCJAUJHGAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F4NOS/c1-8(2)17-5-9-3-4-10(19-9)6-18-7-12(15,16)11(13)14/h3-4,8,11,17H,5-7H2,1-2H3.
What are the key properties of N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine?
N-[[5-(2,2,3,3-tetrafluoropropoxymethyl)thiophen-2-yl]methyl]propan-2-amine has a molecular weight of 299.33 g/mol, XLogP of 3.66, 8 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-2-amine is sourced from PubChem (CID 107558146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).