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

C15H20F3NOS — CID 79962195

IUPACN-ethyl-1-(1,4-oxathian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCCNC(Cc1ccc(C(F)(F)F)cc1)C1CSCCO1
InChIInChI=1S/C15H20F3NOS/c1-2-19-13(14-10-21-8-7-20-14)9-11-3-5-12(6-4-11)15(16,17)18/h3-6,13-14,19H,2,7-10H2,1H3
InChIKeyPEFALUPZJDVIMW-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.36
Rot. Bonds5

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

N-ethyl-1-(1,4-oxathian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 79962195) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is N-ethyl-1-(1,4-oxathian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-(1,4-oxathian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID79962195
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC NameN-ethyl-1-(1,4-oxathian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCCNC(Cc1ccc(C(F)(F)F)cc1)C1CSCCO1
InChIInChI=1S/C15H20F3NOS/c1-2-19-13(14-10-21-8-7-20-14)9-11-3-5-12(6-4-11)15(16,17)18/h3-6,13-14,19H,2,7-10H2,1H3
InChIKeyPEFALUPZJDVIMW-UHFFFAOYSA-N
XLogP3.36
TPSA21.26 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 ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(1,4-oxathian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-ethyl-1-(1,4-oxathian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine (CID 79962195) is N-ethyl-1-(1,4-oxathian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-(1,4-oxathian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-(1,4-oxathian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine is CCNC(Cc1ccc(C(F)(F)F)cc1)C1CSCCO1.
What is the InChIKey of N-ethyl-1-(1,4-oxathian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is PEFALUPZJDVIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NOS/c1-2-19-13(14-10-21-8-7-20-14)9-11-3-5-12(6-4-11)15(16,17)18/h3-6,13-14,19H,2,7-10H2,1H3.
What are the key properties of N-ethyl-1-(1,4-oxathian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine?
N-ethyl-1-(1,4-oxathian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 319.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(1,4-oxathian-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 79962195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).