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

C13H21F3N2OS — CID 103150104

IUPACN-[1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1sc(CCOCC(F)(F)F)nc1C
InChIInChI=1S/C13H21F3N2OS/c1-4-6-17-9(2)12-10(3)18-11(20-12)5-7-19-8-13(14,15)16/h9,17H,4-8H2,1-3H3
InChIKeyMQDDDJJWPXTBRL-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.63
Rot. Bonds8

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

N-[1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]ethyl]propan-1-amine (PubChem CID 103150104) has the molecular formula C13H21F3N2OS and a molecular weight of 310.39 g/mol. Its IUPAC name is N-[1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]ethyl]propan-1-amine
PubChem CID103150104
Molecular FormulaC13H21F3N2OS
Molecular Weight310.39 g/mol
Exact Mass310.13
IUPAC NameN-[1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1sc(CCOCC(F)(F)F)nc1C
InChIInChI=1S/C13H21F3N2OS/c1-4-6-17-9(2)12-10(3)18-11(20-12)5-7-19-8-13(14,15)16/h9,17H,4-8H2,1-3H3
InChIKeyMQDDDJJWPXTBRL-UHFFFAOYSA-N
XLogP3.63
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(Dimethyl-1,3-thiazol-5-yl)ethyl](methyl)amine
CID 50989035
1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-N-(2-methoxyethyl)-N-methylethanamine
CID 72126106
(1-(2-Ethyl-4-methyl-1,3-thiazol-5-yl)ethyl)(methyl)amine
CID 54594887
Methyl({1-[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]ethyl})amine
CID 61287604
(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethan-1-amine
CID 51983424
(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethanamine
CID 51983426
N-[(1S)-1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2-methylprop-2-en-1-amine
CID 99629512
4-Methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazole-2-carboxamide
CID 69594397
(1R)-1-[4-methyl-2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethanamine
CID 135377698
1-[4-Methyl-2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethanamine
CID 135377699
2-methyl-N-[(1R)-1-[4-methyl-2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]propane-2-sulfinamide
CID 135378208
(S)-2-methyl-N-[(1R)-1-[4-methyl-2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]propane-2-sulfinamide
CID 135378211

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]ethyl]propan-1-amine (CID 103150104) is N-[1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]ethyl]propan-1-amine is CCCNC(C)c1sc(CCOCC(F)(F)F)nc1C.
What is the InChIKey of N-[1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]ethyl]propan-1-amine?
The InChIKey is MQDDDJJWPXTBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2OS/c1-4-6-17-9(2)12-10(3)18-11(20-12)5-7-19-8-13(14,15)16/h9,17H,4-8H2,1-3H3.
What are the key properties of N-[1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]ethyl]propan-1-amine?
N-[1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]ethyl]propan-1-amine has a molecular weight of 310.39 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]ethyl]propan-1-amine is sourced from PubChem (CID 103150104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).