N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C12H18F4N2OS — CID 103476411

IUPACN-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(COCC(F)(F)C(F)F)nc1C
InChIInChI=1S/C12H18F4N2OS/c1-3-4-17-5-9-8(2)18-10(20-9)6-19-7-12(15,16)11(13)14/h11,17H,3-7H2,1-2H3
InChIKeyMAQXSCGFVRXVTR-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.37
Rot. Bonds9

About N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 103476411) has the molecular formula C12H18F4N2OS and a molecular weight of 314.35 g/mol. Its IUPAC name is N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID103476411
Molecular FormulaC12H18F4N2OS
Molecular Weight314.35 g/mol
Exact Mass314.11
IUPAC NameN-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(COCC(F)(F)C(F)F)nc1C
InChIInChI=1S/C12H18F4N2OS/c1-3-4-17-5-9-8(2)18-10(20-9)6-19-7-12(15,16)11(13)14/h11,17H,3-7H2,1-2H3
InChIKeyMAQXSCGFVRXVTR-UHFFFAOYSA-N
XLogP3.37
TPSA34.15 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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 103476411) is N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(COCC(F)(F)C(F)F)nc1C.
What is the InChIKey of N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is MAQXSCGFVRXVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4N2OS/c1-3-4-17-5-9-8(2)18-10(20-9)6-19-7-12(15,16)11(13)14/h11,17H,3-7H2,1-2H3.
What are the key properties of N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 314.35 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 103476411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).