1-(1,4-oxathian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine

C13H16F3NOS — CID 79962815

IUPAC1-(1,4-oxathian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESNC(Cc1cccc(C(F)(F)F)c1)C1CSCCO1
InChIInChI=1S/C13H16F3NOS/c14-13(15,16)10-3-1-2-9(6-10)7-11(17)12-8-19-5-4-18-12/h1-3,6,11-12H,4-5,7-8,17H2
InChIKeyLDVMWQGPORSVGJ-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.71
Rot. Bonds3

About 1-(1,4-oxathian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine

1-(1,4-oxathian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 79962815) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-(1,4-oxathian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-(1,4-oxathian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID79962815
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name1-(1,4-oxathian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESNC(Cc1cccc(C(F)(F)F)c1)C1CSCCO1
InChIInChI=1S/C13H16F3NOS/c14-13(15,16)10-3-1-2-9(6-10)7-11(17)12-8-19-5-4-18-12/h1-3,6,11-12H,4-5,7-8,17H2
InChIKeyLDVMWQGPORSVGJ-UHFFFAOYSA-N
XLogP2.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylthiomorpholin-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 106444508
1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol
CID 79963910
1-(2-methylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 65422341
1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methanamine
CID 79962415
2-(2-methylphenyl)-1-(1,4-oxathian-2-yl)ethanamine
CID 79963416
(2S)-1,1,1-trifluoro-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 96706913
1-(3-methylcyclopentyl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 65415364
1-(1,4-dioxan-2-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 65352414
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 55095731
[1-(1,4-oxathian-2-yl)-2-phenylethyl]hydrazine
CID 105249482
1-(2,2-dimethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 107188138
3-fluoro-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 105495790

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-oxathian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 1-(1,4-oxathian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine (CID 79962815) is 1-(1,4-oxathian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 1-(1,4-oxathian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 1-(1,4-oxathian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine is NC(Cc1cccc(C(F)(F)F)c1)C1CSCCO1.
What is the InChIKey of 1-(1,4-oxathian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is LDVMWQGPORSVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c14-13(15,16)10-3-1-2-9(6-10)7-11(17)12-8-19-5-4-18-12/h1-3,6,11-12H,4-5,7-8,17H2.
What are the key properties of 1-(1,4-oxathian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine?
1-(1,4-oxathian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 291.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-oxathian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 79962815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).