N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine

C13H16F3NS2 — CID 115386909

IUPACN-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine
SMILESCNC(c1ccc(F)c(F)c1F)C1SCCSC1C
InChIInChI=1S/C13H16F3NS2/c1-7-13(19-6-5-18-7)12(17-2)8-3-4-9(14)11(16)10(8)15/h3-4,7,12-13,17H,5-6H2,1-2H3
InChIKeyWNJKVNBLAFTQCC-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.60
Rot. Bonds3

About N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine

N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine (PubChem CID 115386909) has the molecular formula C13H16F3NS2 and a molecular weight of 307.41 g/mol. Its IUPAC name is N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine
PubChem CID115386909
Molecular FormulaC13H16F3NS2
Molecular Weight307.41 g/mol
Exact Mass307.07
IUPAC NameN-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine
SMILESCNC(c1ccc(F)c(F)c1F)C1SCCSC1C
InChIInChI=1S/C13H16F3NS2/c1-7-13(19-6-5-18-7)12(17-2)8-3-4-9(14)11(16)10(8)15/h3-4,7,12-13,17H,5-6H2,1-2H3
InChIKeyWNJKVNBLAFTQCC-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine
CID 115387823
1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 105395374
1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 113299545
N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[2-(trifluoromethoxy)phenyl]methanamine
CID 115386818
N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine
CID 115386985
2-(2,3-difluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115386935
N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387104
[(3,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105259573
N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2,3,4-trifluorophenyl)methanamine
CID 115998083
1-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 114746006
N-[thiolan-2-yl-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 80622741
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 106762881

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine?
The IUPAC name of N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine (CID 115386909) is N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine.
What is the SMILES notation for N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine?
The canonical SMILES for N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine is CNC(c1ccc(F)c(F)c1F)C1SCCSC1C.
What is the InChIKey of N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine?
The InChIKey is WNJKVNBLAFTQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NS2/c1-7-13(19-6-5-18-7)12(17-2)8-3-4-9(14)11(16)10(8)15/h3-4,7,12-13,17H,5-6H2,1-2H3.
What are the key properties of N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine?
N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine has a molecular weight of 307.41 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine is sourced from PubChem (CID 115386909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).