1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]pentan-1-amine

C12H18F4N2OS — CID 103477167

IUPAC1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]pentan-1-amine
SMILESCCCCC(N)c1csc(COCC(F)(F)C(F)F)n1
InChIInChI=1S/C12H18F4N2OS/c1-2-3-4-8(17)9-6-20-10(18-9)5-19-7-12(15,16)11(13)14/h6,8,11H,2-5,7,17H2,1H3
InChIKeyJHTYARWAIGZOAM-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.75
Rot. Bonds9

About 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]pentan-1-amine

1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]pentan-1-amine (PubChem CID 103477167) has the molecular formula C12H18F4N2OS and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]pentan-1-amine.

Molecular Properties

Compound Name1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]pentan-1-amine
PubChem CID103477167
Molecular FormulaC12H18F4N2OS
Molecular Weight314.35 g/mol
Exact Mass314.11
IUPAC Name1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]pentan-1-amine
SMILESCCCCC(N)c1csc(COCC(F)(F)C(F)F)n1
InChIInChI=1S/C12H18F4N2OS/c1-2-3-4-8(17)9-6-20-10(18-9)5-19-7-12(15,16)11(13)14/h6,8,11H,2-5,7,17H2,1H3
InChIKeyJHTYARWAIGZOAM-UHFFFAOYSA-N
XLogP3.75
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]pentan-1-amine?
The IUPAC name of 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]pentan-1-amine (CID 103477167) is 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]pentan-1-amine.
What is the SMILES notation for 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]pentan-1-amine?
The canonical SMILES for 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]pentan-1-amine is CCCCC(N)c1csc(COCC(F)(F)C(F)F)n1.
What is the InChIKey of 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]pentan-1-amine?
The InChIKey is JHTYARWAIGZOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4N2OS/c1-2-3-4-8(17)9-6-20-10(18-9)5-19-7-12(15,16)11(13)14/h6,8,11H,2-5,7,17H2,1H3.
What are the key properties of 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]pentan-1-amine?
1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]pentan-1-amine has a molecular weight of 314.35 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]pentan-1-amine is sourced from PubChem (CID 103477167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).