1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine

C13H16F3NS2 — CID 79965770

IUPAC1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCNC(c1ccc(C(F)(F)F)cc1)C1CSCCS1
InChIInChI=1S/C13H16F3NS2/c1-17-12(11-8-18-6-7-19-11)9-2-4-10(5-3-9)13(14,15)16/h2-5,11-12,17H,6-8H2,1H3
InChIKeyVCFBLUPGHMCGRY-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.81
Rot. Bonds3

About 1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine

1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 79965770) has the molecular formula C13H16F3NS2 and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
PubChem CID79965770
Molecular FormulaC13H16F3NS2
Molecular Weight307.41 g/mol
Exact Mass307.07
IUPAC Name1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCNC(c1ccc(C(F)(F)F)cc1)C1CSCCS1
InChIInChI=1S/C13H16F3NS2/c1-17-12(11-8-18-6-7-19-11)9-2-4-10(5-3-9)13(14,15)16/h2-5,11-12,17H,6-8H2,1H3
InChIKeyVCFBLUPGHMCGRY-UHFFFAOYSA-N
XLogP3.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of 1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine (CID 79965770) is 1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine is CNC(c1ccc(C(F)(F)F)cc1)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is VCFBLUPGHMCGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NS2/c1-17-12(11-8-18-6-7-19-11)9-2-4-10(5-3-9)13(14,15)16/h2-5,11-12,17H,6-8H2,1H3.
What are the key properties of 1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine?
1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 307.41 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 79965770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).