4-ethoxy-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine

C13H21F3N2OS — CID 106786273

IUPAC4-ethoxy-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine
SMILESCCCNC(CCCOCC)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C13H21F3N2OS/c1-3-7-17-10(6-5-8-19-4-2)11-9-18-12(20-11)13(14,15)16/h9-10,17H,3-8H2,1-2H3
InChIKeyPYJZZBWTSVSFRW-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.02
Rot. Bonds9

About 4-ethoxy-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine

4-ethoxy-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine (PubChem CID 106786273) has the molecular formula C13H21F3N2OS and a molecular weight of 310.39 g/mol. Its IUPAC name is 4-ethoxy-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name4-ethoxy-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine
PubChem CID106786273
Molecular FormulaC13H21F3N2OS
Molecular Weight310.39 g/mol
Exact Mass310.13
IUPAC Name4-ethoxy-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine
SMILESCCCNC(CCCOCC)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C13H21F3N2OS/c1-3-7-17-10(6-5-8-19-4-2)11-9-18-12(20-11)13(14,15)16/h9-10,17H,3-8H2,1-2H3
InChIKeyPYJZZBWTSVSFRW-UHFFFAOYSA-N
XLogP4.02
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.02
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

N-ethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]nonan-1-amine
CID 106786044
3,3-dimethyl-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine
CID 106783238
N-[2-propan-2-ylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 106783290
N-[2-tert-butylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 106783294
N-[2,2-dimethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 106783469
N-[2-thiophen-2-yl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 106783159
N-ethyl-2-[(2-methylpropan-2-yl)oxy]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
CID 106785123
N-[2-cyclopropyl-2-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 106783709
N,2-diethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexan-1-amine
CID 106785645
4-ethoxy-1-(6-methyl-3-pyridinyl)-N-propylbutan-1-amine
CID 105146367
4-ethoxy-N-propyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 105141501
3-(2,2-difluoroethoxy)-N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-amine
CID 106783796

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine?
The IUPAC name of 4-ethoxy-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine (CID 106786273) is 4-ethoxy-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine.
What is the SMILES notation for 4-ethoxy-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine?
The canonical SMILES for 4-ethoxy-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine is CCCNC(CCCOCC)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 4-ethoxy-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine?
The InChIKey is PYJZZBWTSVSFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2OS/c1-3-7-17-10(6-5-8-19-4-2)11-9-18-12(20-11)13(14,15)16/h9-10,17H,3-8H2,1-2H3.
What are the key properties of 4-ethoxy-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine?
4-ethoxy-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine has a molecular weight of 310.39 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine is sourced from PubChem (CID 106786273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).