2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine

C13H17BrFNS — CID 105172123

IUPAC2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine
SMILESCNC(Cc1cccc(F)c1Br)C1CCSC1
InChIInChI=1S/C13H17BrFNS/c1-16-12(10-5-6-17-8-10)7-9-3-2-4-11(15)13(9)14/h2-4,10,12,16H,5-8H2,1H3
InChIKeyJDLMWRLXZYJLBM-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.47
Rot. Bonds4

About 2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine

2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine (PubChem CID 105172123) has the molecular formula C13H17BrFNS and a molecular weight of 318.25 g/mol. Its IUPAC name is 2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine
PubChem CID105172123
Molecular FormulaC13H17BrFNS
Molecular Weight318.25 g/mol
Exact Mass317.02
IUPAC Name2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine
SMILESCNC(Cc1cccc(F)c1Br)C1CCSC1
InChIInChI=1S/C13H17BrFNS/c1-16-12(10-5-6-17-8-10)7-9-3-2-4-11(15)13(9)14/h2-4,10,12,16H,5-8H2,1H3
InChIKeyJDLMWRLXZYJLBM-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-difluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine
CID 105149389
[2-(2-bromo-3-fluorophenyl)-1-cyclooctylethyl]hydrazine
CID 105255038
1-(2-bromo-3-fluorophenyl)-3-cyclopropylbutan-2-amine
CID 105020612
2-(3-bromothiophen-2-yl)-N-methyl-1-(thiolan-3-yl)ethanamine
CID 105139532
2-(3-chlorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine
CID 105085979
[2-(2-bromo-3-fluorophenyl)-1-(thian-2-yl)ethyl]hydrazine
CID 105255720
3-(2-bromo-3-fluorophenyl)-1-cyclopropylpropane-1,2-diol
CID 103456877
[2-(2-bromo-3-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)ethyl]hydrazine
CID 105234130
1-(2-bromo-3-fluorophenyl)-3-cyclopentyl-N-ethylpropan-2-amine
CID 105020430
2-(2-chloro-3-fluorophenyl)-1-cyclobutyl-N-methylethanamine
CID 112653742
1-(5-bromo-2-fluorophenyl)-N-methyl-1-(thiolan-3-yl)methanamine
CID 105167402
[2-(2-bromo-3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 105259504

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine?
The IUPAC name of 2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine (CID 105172123) is 2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine.
What is the SMILES notation for 2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine?
The canonical SMILES for 2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine is CNC(Cc1cccc(F)c1Br)C1CCSC1.
What is the InChIKey of 2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine?
The InChIKey is JDLMWRLXZYJLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNS/c1-16-12(10-5-6-17-8-10)7-9-3-2-4-11(15)13(9)14/h2-4,10,12,16H,5-8H2,1H3.
What are the key properties of 2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine?
2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine has a molecular weight of 318.25 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-fluorophenyl)-N-methyl-1-(thiolan-3-yl)ethanamine is sourced from PubChem (CID 105172123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).