2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

C15H20F3NOS — CID 117239375

IUPAC2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESNCC(COc1ccc(C(F)(F)F)cc1)C1CCSCC1
InChIInChI=1S/C15H20F3NOS/c16-15(17,18)13-1-3-14(4-2-13)20-10-12(9-19)11-5-7-21-8-6-11/h1-4,11-12H,5-10,19H2
InChIKeyXRCHCTHQGIHTQS-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.80
Rot. Bonds5

About 2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (PubChem CID 117239375) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound Name2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
PubChem CID117239375
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC Name2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESNCC(COc1ccc(C(F)(F)F)cc1)C1CCSCC1
InChIInChI=1S/C15H20F3NOS/c16-15(17,18)13-1-3-14(4-2-13)20-10-12(9-19)11-5-7-21-8-6-11/h1-4,11-12H,5-10,19H2
InChIKeyXRCHCTHQGIHTQS-UHFFFAOYSA-N
XLogP3.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine
CID 117238883
3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine
CID 117239379
3-(4-methylphenoxy)-2-(oxan-4-yl)propan-1-amine
CID 117239353
(2R)-2-cyclopropyl-N-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-phenylacetamide
CID 97251720
2-(4-tert-butylphenoxy)-1-cyclopropylethanamine
CID 63914876
3-(4-methoxyphenoxy)-2-(1-methylpiperidin-4-yl)propan-1-amine
CID 117239407
2-(1-ethylpiperidin-4-yl)-3-(4-methylphenoxy)propan-1-amine
CID 117239412
4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol
CID 117239371
2-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 117244962
2-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 117244064
1-cyclopropyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]urea
CID 110904584
3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]propanenitrile
CID 103368324

Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The IUPAC name of 2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (CID 117239375) is 2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.
What is the SMILES notation for 2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The canonical SMILES for 2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is NCC(COc1ccc(C(F)(F)F)cc1)C1CCSCC1.
What is the InChIKey of 2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The InChIKey is XRCHCTHQGIHTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NOS/c16-15(17,18)13-1-3-14(4-2-13)20-10-12(9-19)11-5-7-21-8-6-11/h1-4,11-12H,5-10,19H2.
What are the key properties of 2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine has a molecular weight of 319.39 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 117239375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).