2-(4-bromo-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine

C14H19BrFNS — CID 80627565

IUPAC2-(4-bromo-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine
SMILESCNC(Cc1ccc(Br)cc1F)C1CCCCS1
InChIInChI=1S/C14H19BrFNS/c1-17-13(14-4-2-3-7-18-14)8-10-5-6-11(15)9-12(10)16/h5-6,9,13-14,17H,2-4,7-8H2,1H3
InChIKeyZRVFZAHGGVFEBY-UHFFFAOYSA-N
MW332.28 g/mol
LogP4.00
Rot. Bonds4

About 2-(4-bromo-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine

2-(4-bromo-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine (PubChem CID 80627565) has the molecular formula C14H19BrFNS and a molecular weight of 332.28 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine
PubChem CID80627565
Molecular FormulaC14H19BrFNS
Molecular Weight332.28 g/mol
Exact Mass331.04
IUPAC Name2-(4-bromo-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine
SMILESCNC(Cc1ccc(Br)cc1F)C1CCCCS1
InChIInChI=1S/C14H19BrFNS/c1-17-13(14-4-2-3-7-18-14)8-10-5-6-11(15)9-12(10)16/h5-6,9,13-14,17H,2-4,7-8H2,1H3
InChIKeyZRVFZAHGGVFEBY-UHFFFAOYSA-N
XLogP4.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2-fluorophenyl)-1-(thian-2-yl)ethanol
CID 80621746
2-(3-chloro-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine
CID 102857841
[2-(4-bromo-2-chlorophenyl)-1-(thiolan-2-yl)ethyl]hydrazine
CID 105255480
2-(2,4-difluorophenyl)-1-(1,4-dithian-2-yl)-N-methylethanamine
CID 79966643
2-(4-bromo-2-chlorophenyl)-N-ethyl-1-(thiolan-2-yl)ethanamine
CID 113471301
[2-(2-bromo-3-fluorophenyl)-1-(thian-2-yl)ethyl]hydrazine
CID 105255720
2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(thian-2-yl)ethanamine
CID 80627803
N-methyl-2-(3-methylphenyl)-1-(thian-2-yl)ethanamine
CID 80627266
2-(4-bromo-2-fluorophenyl)-1-cycloheptylethanamine
CID 65399396
N-[2-(2,5-difluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626944
1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine
CID 62600037
1,2-bis(4-bromo-2-fluorophenyl)-N-methylethanamine
CID 114906489

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine (CID 80627565) is 2-(4-bromo-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine is CNC(Cc1ccc(Br)cc1F)C1CCCCS1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine?
The InChIKey is ZRVFZAHGGVFEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNS/c1-17-13(14-4-2-3-7-18-14)8-10-5-6-11(15)9-12(10)16/h5-6,9,13-14,17H,2-4,7-8H2,1H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine?
2-(4-bromo-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine has a molecular weight of 332.28 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-N-methyl-1-(thian-2-yl)ethanamine is sourced from PubChem (CID 80627565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).