2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiophen-3-yl)ethanamine

C13H12BrF2NS — CID 106268120

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiophen-3-yl)ethanamine
SMILESCc1cscc1C(N)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H12BrF2NS/c1-7-5-18-6-9(7)12(17)4-8-11(15)3-2-10(14)13(8)16/h2-3,5-6,12H,4,17H2,1H3
InChIKeyBUYLYWCCLIPWSR-UHFFFAOYSA-N
MW332.21 g/mol
LogP4.34
Rot. Bonds3

About 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiophen-3-yl)ethanamine

2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiophen-3-yl)ethanamine (PubChem CID 106268120) has the molecular formula C13H12BrF2NS and a molecular weight of 332.21 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiophen-3-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiophen-3-yl)ethanamine
PubChem CID106268120
Molecular FormulaC13H12BrF2NS
Molecular Weight332.21 g/mol
Exact Mass330.98
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiophen-3-yl)ethanamine
SMILESCc1cscc1C(N)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H12BrF2NS/c1-7-5-18-6-9(7)12(17)4-8-11(15)3-2-10(14)13(8)16/h2-3,5-6,12H,4,17H2,1H3
InChIKeyBUYLYWCCLIPWSR-UHFFFAOYSA-N
XLogP4.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 54.34
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-(2,3-dimethylphenyl)ethanamine
CID 106273742
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine
CID 106274016
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
2-(3-bromo-2,6-difluorophenyl)-1-(2-methoxyphenyl)ethanamine
CID 106266739
2-(3-bromo-2,6-difluorophenyl)-1-(3,5-dimethyl-2-pyridinyl)ethanamine
CID 106268375
2-(3-bromo-2,6-difluorophenyl)-1-(4-chlorophenyl)ethanamine
CID 106266780
2-(3-bromo-2,6-difluorophenyl)-1-(5-bromo-2-iodophenyl)ethanamine
CID 106273986
2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethanamine
CID 106274096
2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)ethanamine
CID 106273635
4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline
CID 106274213
2-(3-bromo-2,6-difluorophenyl)-1-(3-bromo-5-fluorophenyl)ethanamine
CID 106267811

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiophen-3-yl)ethanamine?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiophen-3-yl)ethanamine (CID 106268120) is 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiophen-3-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiophen-3-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiophen-3-yl)ethanamine is Cc1cscc1C(N)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiophen-3-yl)ethanamine?
The InChIKey is BUYLYWCCLIPWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NS/c1-7-5-18-6-9(7)12(17)4-8-11(15)3-2-10(14)13(8)16/h2-3,5-6,12H,4,17H2,1H3.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiophen-3-yl)ethanamine?
2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiophen-3-yl)ethanamine has a molecular weight of 332.21 g/mol, XLogP of 4.34, 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-(4-methylthiophen-3-yl)ethanamine is sourced from PubChem (CID 106268120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).