1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine

C14H18F3NOS — CID 117238883

IUPAC1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine
SMILESNC(COc1ccc(C(F)(F)F)cc1)C1CCSCC1
InChIInChI=1S/C14H18F3NOS/c15-14(16,17)11-1-3-12(4-2-11)19-9-13(18)10-5-7-20-8-6-10/h1-4,10,13H,5-9,18H2
InChIKeyWKJHNERMTAZYLD-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.55
Rot. Bonds4

About 1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine

1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine (PubChem CID 117238883) has the molecular formula C14H18F3NOS and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine.

Molecular Properties

Compound Name1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine
PubChem CID117238883
Molecular FormulaC14H18F3NOS
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC Name1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine
SMILESNC(COc1ccc(C(F)(F)F)cc1)C1CCSCC1
InChIInChI=1S/C14H18F3NOS/c15-14(16,17)11-1-3-12(4-2-11)19-9-13(18)10-5-7-20-8-6-10/h1-4,10,13H,5-9,18H2
InChIKeyWKJHNERMTAZYLD-UHFFFAOYSA-N
XLogP3.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(thian-4-yl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 117239375
2-(4-tert-butylphenoxy)-1-cyclopropylethanamine
CID 63914876
2-pyridin-3-yloxy-1-(thian-4-yl)ethanamine
CID 117238951
2-(3-bromophenoxy)-1-(thian-4-yl)ethanamine
CID 117238803
3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine
CID 117239379
2-(4-tert-butylphenoxy)-1-(oxolan-3-yl)ethanamine
CID 104748475
1-cyclopropyl-2-(2,4-ditert-butylphenoxy)ethanamine
CID 63914429
3-[2-amino-2-(thiolan-3-yl)ethoxy]phenol
CID 117237357
1-(1-ethylpiperidin-4-yl)-2-(4-fluorophenoxy)ethanamine
CID 117238931
2-(4-methylphenoxy)-1-(1-methylpiperidin-4-yl)ethanamine
CID 117238902
2-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylethanamine
CID 63907312
N-[[4-(trifluoromethyl)phenyl]methyl]thian-4-amine
CID 60699978

Frequently Asked Questions

What is the IUPAC name of 1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine?
The IUPAC name of 1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine (CID 117238883) is 1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine.
What is the SMILES notation for 1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine?
The canonical SMILES for 1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine is NC(COc1ccc(C(F)(F)F)cc1)C1CCSCC1.
What is the InChIKey of 1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine?
The InChIKey is WKJHNERMTAZYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NOS/c15-14(16,17)11-1-3-12(4-2-11)19-9-13(18)10-5-7-20-8-6-10/h1-4,10,13H,5-9,18H2.
What are the key properties of 1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine?
1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine has a molecular weight of 305.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine is sourced from PubChem (CID 117238883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).