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

C14H18F3NS2 — CID 115387823

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine
SMILESCCC1SCCSC1C(NC)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H18F3NS2/c1-3-10-14(20-7-6-19-10)13(18-2)8-4-5-9(15)12(17)11(8)16/h4-5,10,13-14,18H,3,6-7H2,1-2H3
InChIKeyJYHQTHPBSCJDLK-UHFFFAOYSA-N
MW321.43 g/mol
LogP3.99
Rot. Bonds4

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

1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine (PubChem CID 115387823) has the molecular formula C14H18F3NS2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine
PubChem CID115387823
Molecular FormulaC14H18F3NS2
Molecular Weight321.43 g/mol
Exact Mass321.08
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine
SMILESCCC1SCCSC1C(NC)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H18F3NS2/c1-3-10-14(20-7-6-19-10)13(18-2)8-4-5-9(15)12(17)11(8)16/h4-5,10,13-14,18H,3,6-7H2,1-2H3
InChIKeyJYHQTHPBSCJDLK-UHFFFAOYSA-N
XLogP3.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 53.99
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-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 106762881
N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine
CID 115386909
1-(3-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 106645999
1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 103395776
1-(3-ethyl-1,4-dithian-2-yl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 113299723
1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 113299693
N-[(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 103395777
(4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 115387570
2-(5-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 115387818
1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 115387707
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2-propylpyrazol-3-yl)methanamine
CID 115387757
N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 115388258

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine (CID 115387823) is 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine is CCC1SCCSC1C(NC)c1ccc(F)c(F)c1F.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine?
The InChIKey is JYHQTHPBSCJDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NS2/c1-3-10-14(20-7-6-19-10)13(18-2)8-4-5-9(15)12(17)11(8)16/h4-5,10,13-14,18H,3,6-7H2,1-2H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine?
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine has a molecular weight of 321.43 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine is sourced from PubChem (CID 115387823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).