2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine

C12H9BrClF2NS — CID 106274096

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine
SMILESNC(Cc1c(F)ccc(Br)c1F)c1sccc1Cl
InChIInChI=1S/C12H9BrClF2NS/c13-7-1-2-9(15)6(11(7)16)5-10(17)12-8(14)3-4-18-12/h1-4,10H,5,17H2
InChIKeyXHSPUKLZZYGMPD-UHFFFAOYSA-N
MW352.63 g/mol
LogP4.68
Rot. Bonds3

About 2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine

2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine (PubChem CID 106274096) has the molecular formula C12H9BrClF2NS and a molecular weight of 352.63 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine
PubChem CID106274096
Molecular FormulaC12H9BrClF2NS
Molecular Weight352.63 g/mol
Exact Mass350.93
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine
SMILESNC(Cc1c(F)ccc(Br)c1F)c1sccc1Cl
InChIInChI=1S/C12H9BrClF2NS/c13-7-1-2-9(15)6(11(7)16)5-10(17)12-8(14)3-4-18-12/h1-4,10H,5,17H2
InChIKeyXHSPUKLZZYGMPD-UHFFFAOYSA-N
XLogP4.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.63
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine
CID 106274016
N-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 106274329
2-(3-bromo-2,6-difluorophenyl)-1-(4-chlorophenyl)ethanamine
CID 106266780
2-(4-chloro-2-fluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine
CID 105055486
(1R)-1-(3-chlorothiophen-2-yl)-2-fluoroethanamine
CID 130714620
2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiophen-3-yl)ethanamine
CID 106268120
2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)ethanamine
CID 106273635
2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylthiophen-2-yl)ethanol
CID 106274378
2-(3-bromo-2,6-difluorophenyl)-1-(3-bromo-5-fluorophenyl)ethanamine
CID 106267811
2-(3-bromo-2,6-difluorophenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 106274038
2-(3-bromo-2,6-difluorophenyl)-1-(4-bromo-2-fluorophenyl)ethanamine
CID 106268783
(4-bromo-3-fluorophenyl)-(3-chlorothiophen-2-yl)methanamine
CID 80529738

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine (CID 106274096) is 2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine is NC(Cc1c(F)ccc(Br)c1F)c1sccc1Cl.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine?
The InChIKey is XHSPUKLZZYGMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClF2NS/c13-7-1-2-9(15)6(11(7)16)5-10(17)12-8(14)3-4-18-12/h1-4,10H,5,17H2.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine?
2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine has a molecular weight of 352.63 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine is sourced from PubChem (CID 106274096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).