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

C13H18F4N2OS — CID 103476490

IUPACN-[[4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(COCC(F)(F)C(F)F)nc1C1CC1
InChIInChI=1S/C13H18F4N2OS/c1-2-18-5-9-11(8-3-4-8)19-10(21-9)6-20-7-13(16,17)12(14)15/h8,12,18H,2-7H2,1H3
InChIKeyFQEJTNNILSWBEB-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.55
Rot. Bonds9

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

N-[[4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 103476490) has the molecular formula C13H18F4N2OS and a molecular weight of 326.36 g/mol. Its IUPAC name is N-[[4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID103476490
Molecular FormulaC13H18F4N2OS
Molecular Weight326.36 g/mol
Exact Mass326.11
IUPAC NameN-[[4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(COCC(F)(F)C(F)F)nc1C1CC1
InChIInChI=1S/C13H18F4N2OS/c1-2-18-5-9-11(8-3-4-8)19-10(21-9)6-20-7-13(16,17)12(14)15/h8,12,18H,2-7H2,1H3
InChIKeyFQEJTNNILSWBEB-UHFFFAOYSA-N
XLogP3.55
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.55
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 N-[[4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine (CID 103476490) is N-[[4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine is CCNCc1sc(COCC(F)(F)C(F)F)nc1C1CC1.
What is the InChIKey of N-[[4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is FQEJTNNILSWBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4N2OS/c1-2-18-5-9-11(8-3-4-8)19-10(21-9)6-20-7-13(16,17)12(14)15/h8,12,18H,2-7H2,1H3.
What are the key properties of N-[[4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
N-[[4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 326.36 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 103476490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).