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

C12H17F3N2O2S — CID 106785939

IUPACN-[1,4-dioxan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1cnc(C(F)(F)F)s1)C1COCCO1
InChIInChI=1S/C12H17F3N2O2S/c1-2-3-16-10(8-7-18-4-5-19-8)9-6-17-11(20-9)12(13,14)15/h6,8,10,16H,2-5,7H2,1H3
InChIKeyUXWDDIHYGNQGAY-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.62
Rot. Bonds5

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

N-[1,4-dioxan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 106785939) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is N-[1,4-dioxan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1,4-dioxan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID106785939
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC NameN-[1,4-dioxan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1cnc(C(F)(F)F)s1)C1COCCO1
InChIInChI=1S/C12H17F3N2O2S/c1-2-3-16-10(8-7-18-4-5-19-8)9-6-17-11(20-9)12(13,14)15/h6,8,10,16H,2-5,7H2,1H3
InChIKeyUXWDDIHYGNQGAY-UHFFFAOYSA-N
XLogP2.62
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-dioxan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanol
CID 106786554
N-[thiolan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 106783552
N-[(5-methyloxolan-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 106785658
N-[(3-methylcyclohexyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 106783140
N-[(2,6-difluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 65352954
3,3-dimethyl-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine
CID 106783238
N-[2,2-dimethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 106783469
N-[2-cyclopropyl-2-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 106783709
N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 65352236
N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 115867535
N-[2-propan-2-ylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 106783290
N-[furan-3-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 106783247

Frequently Asked Questions

What is the IUPAC name of N-[1,4-dioxan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[1,4-dioxan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 106785939) is N-[1,4-dioxan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[1,4-dioxan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[1,4-dioxan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNC(c1cnc(C(F)(F)F)s1)C1COCCO1.
What is the InChIKey of N-[1,4-dioxan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is UXWDDIHYGNQGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-2-3-16-10(8-7-18-4-5-19-8)9-6-17-11(20-9)12(13,14)15/h6,8,10,16H,2-5,7H2,1H3.
What are the key properties of N-[1,4-dioxan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[1,4-dioxan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 310.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dioxan-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 106785939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).