1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine

C14H18BrClFNS2 — CID 106762881

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
SMILESCCC1SCCSC1C(NC)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C14H18BrClFNS2/c1-3-10-14(20-7-6-19-10)13(18-2)8-4-5-9(15)11(16)12(8)17/h4-5,10,13-14,18H,3,6-7H2,1-2H3
InChIKeyZWUWMOQSPBJVLC-UHFFFAOYSA-N
MW398.79 g/mol
LogP5.13
Rot. Bonds4

About 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine

1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine (PubChem CID 106762881) has the molecular formula C14H18BrClFNS2 and a molecular weight of 398.79 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
PubChem CID106762881
Molecular FormulaC14H18BrClFNS2
Molecular Weight398.79 g/mol
Exact Mass396.97
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
SMILESCCC1SCCSC1C(NC)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C14H18BrClFNS2/c1-3-10-14(20-7-6-19-10)13(18-2)8-4-5-9(15)11(16)12(8)17/h4-5,10,13-14,18H,3,6-7H2,1-2H3
InChIKeyZWUWMOQSPBJVLC-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.79
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine with MolForge

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

Launch Full Analysis

Related Compounds

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)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine
CID 115387823
1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 113299693
1-(3-ethyl-1,4-dithian-2-yl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 113299723
1-(3-ethyl-1,4-dithian-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 103395776
1-(4-bromo-3-chloro-2-fluorophenyl)-N-methyl-1-(2,4,5-trimethyloxolan-3-yl)methanamine
CID 106764578
2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115387938
1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 114659583
N-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(2,3,4-trifluorophenyl)methanamine
CID 115386909
(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
2-(4-chloro-3-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 107885067

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine (CID 106762881) is 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine is CCC1SCCSC1C(NC)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine?
The InChIKey is ZWUWMOQSPBJVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClFNS2/c1-3-10-14(20-7-6-19-10)13(18-2)8-4-5-9(15)11(16)12(8)17/h4-5,10,13-14,18H,3,6-7H2,1-2H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine?
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine has a molecular weight of 398.79 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine is sourced from PubChem (CID 106762881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).