N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine

C14H18F3NS2 — CID 115386985

IUPACN-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCNC(c1ccc(C(F)(F)F)cc1)C1SCCSC1C
InChIInChI=1S/C14H18F3NS2/c1-9-13(20-8-7-19-9)12(18-2)10-3-5-11(6-4-10)14(15,16)17/h3-6,9,12-13,18H,7-8H2,1-2H3
InChIKeyMBANRLZMXXMOMN-UHFFFAOYSA-N
MW321.43 g/mol
LogP4.20
Rot. Bonds3

About N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine

N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 115386985) has the molecular formula C14H18F3NS2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine
PubChem CID115386985
Molecular FormulaC14H18F3NS2
Molecular Weight321.43 g/mol
Exact Mass321.08
IUPAC NameN-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCNC(c1ccc(C(F)(F)F)cc1)C1SCCSC1C
InChIInChI=1S/C14H18F3NS2/c1-9-13(20-8-7-19-9)12(18-2)10-3-5-11(6-4-10)14(15,16)17/h3-6,9,12-13,18H,7-8H2,1-2H3
InChIKeyMBANRLZMXXMOMN-UHFFFAOYSA-N
XLogP4.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-dithian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
CID 79965770
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-(2,3,4-trifluorophenyl)methanamine
CID 115386909
N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(1-methylpyrazol-4-yl)methanamine
CID 115386793
N-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80626863
[(3,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105259573
1-(2,3-dichlorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 113299545
N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 80626465
1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
CID 115852209
[(3-fluoro-4-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]hydrazine
CID 107130861
[(3,5-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105259663
1-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 114746006

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine (CID 115386985) is N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine is CNC(c1ccc(C(F)(F)F)cc1)C1SCCSC1C.
What is the InChIKey of N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is MBANRLZMXXMOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NS2/c1-9-13(20-8-7-19-9)12(18-2)10-3-5-11(6-4-10)14(15,16)17/h3-6,9,12-13,18H,7-8H2,1-2H3.
What are the key properties of N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine?
N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 321.43 g/mol, XLogP of 4.20, 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-[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 115386985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).