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

C12H18F4N2OS — CID 103476018

IUPACN-ethyl-1-[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanamine
SMILESCCNC(C)c1sc(COCC(F)(F)C(F)F)nc1C
InChIInChI=1S/C12H18F4N2OS/c1-4-17-7(2)10-8(3)18-9(20-10)5-19-6-12(15,16)11(13)14/h7,11,17H,4-6H2,1-3H3
InChIKeyPCDWKZPFPPUQDU-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.54
Rot. Bonds8

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

N-ethyl-1-[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanamine (PubChem CID 103476018) has the molecular formula C12H18F4N2OS and a molecular weight of 314.35 g/mol. Its IUPAC name is N-ethyl-1-[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanamine
PubChem CID103476018
Molecular FormulaC12H18F4N2OS
Molecular Weight314.35 g/mol
Exact Mass314.11
IUPAC NameN-ethyl-1-[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanamine
SMILESCCNC(C)c1sc(COCC(F)(F)C(F)F)nc1C
InChIInChI=1S/C12H18F4N2OS/c1-4-17-7(2)10-8(3)18-9(20-10)5-19-6-12(15,16)11(13)14/h7,11,17H,4-6H2,1-3H3
InChIKeyPCDWKZPFPPUQDU-UHFFFAOYSA-N
XLogP3.54
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 72126106
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CID 54594887
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CID 135377698
CID 135377698
CID 135377699
CID 135377699
CID 43755116
CID 43755116
CID 61068498
CID 61068498
CID 61193229
CID 61193229
CID 61193341
CID 61193341
CID 61392584
CID 61392584
CID 61392585
CID 61392585
CID 61392802
CID 61392802
CID 61392803
CID 61392803

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of N-ethyl-1-[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanamine (CID 103476018) is N-ethyl-1-[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for N-ethyl-1-[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for N-ethyl-1-[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanamine is CCNC(C)c1sc(COCC(F)(F)C(F)F)nc1C.
What is the InChIKey of N-ethyl-1-[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanamine?
The InChIKey is PCDWKZPFPPUQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4N2OS/c1-4-17-7(2)10-8(3)18-9(20-10)5-19-6-12(15,16)11(13)14/h7,11,17H,4-6H2,1-3H3.
What are the key properties of N-ethyl-1-[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanamine?
N-ethyl-1-[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanamine has a molecular weight of 314.35 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 103476018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).