N-[1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine

C15H20F3NOS — CID 79959327

IUPACN-[1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNC(c1ccc(C(F)(F)F)cc1)C1CSCCO1
InChIInChI=1S/C15H20F3NOS/c1-2-7-19-14(13-10-21-9-8-20-13)11-3-5-12(6-4-11)15(16,17)18/h3-6,13-14,19H,2,7-10H2,1H3
InChIKeyZHTYYKMWVANGHI-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.88
Rot. Bonds5

About N-[1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine

N-[1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 79959327) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is N-[1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID79959327
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC NameN-[1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNC(c1ccc(C(F)(F)F)cc1)C1CSCCO1
InChIInChI=1S/C15H20F3NOS/c1-2-7-19-14(13-10-21-9-8-20-13)11-3-5-12(6-4-11)15(16,17)18/h3-6,13-14,19H,2,7-10H2,1H3
InChIKeyZHTYYKMWVANGHI-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 79959327) is N-[1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine is CCCNC(c1ccc(C(F)(F)F)cc1)C1CSCCO1.
What is the InChIKey of N-[1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is ZHTYYKMWVANGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NOS/c1-2-7-19-14(13-10-21-9-8-20-13)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-[1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine?
N-[1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 319.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 79959327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).