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

C13H12BrF2NS — CID 106274016

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine
SMILESCc1ccsc1C(N)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H12BrF2NS/c1-7-4-5-18-13(7)11(17)6-8-10(15)3-2-9(14)12(8)16/h2-5,11H,6,17H2,1H3
InChIKeyPFLRPYXMHIIPTR-UHFFFAOYSA-N
MW332.21 g/mol
LogP4.34
Rot. Bonds3

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

2-(3-bromo-2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine (PubChem CID 106274016) 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-(3-methylthiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine
PubChem CID106274016
Molecular FormulaC13H12BrF2NS
Molecular Weight332.21 g/mol
Exact Mass330.98
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine
SMILESCc1ccsc1C(N)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H12BrF2NS/c1-7-4-5-18-13(7)11(17)6-8-10(15)3-2-9(14)12(8)16/h2-5,11H,6,17H2,1H3
InChIKeyPFLRPYXMHIIPTR-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-(3-chlorothiophen-2-yl)ethanamine
CID 106274096
2-(2-bromo-5-fluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine
CID 115843760
2-(3-bromo-2,6-difluorophenyl)-1-(4-methylthiophen-3-yl)ethanamine
CID 106268120
2-(3-bromo-2,6-difluorophenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 106274038
2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dimethylphenyl)ethanamine
CID 106273742
2-(3-bromo-2,6-difluorophenyl)-1-(3,5-dimethyl-2-pyridinyl)ethanamine
CID 106268375
2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylthiophen-2-yl)ethanol
CID 106274378
2-(3-bromo-2,6-difluorophenyl)-1-(4-chlorophenyl)ethanamine
CID 106266780
2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)ethanamine
CID 106273635
2-(4-bromothiophen-2-yl)-1-(3-methylthiophen-2-yl)ethanamine
CID 115847883
4-[1-amino-2-(3-bromo-2,6-difluorophenyl)ethyl]-N,N-dimethylaniline
CID 106274213
2-(3-bromo-2,6-difluorophenyl)-1-(3-methoxythiophen-2-yl)-N-methylethanamine
CID 106274257

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine (CID 106274016) is 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine is Cc1ccsc1C(N)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine?
The InChIKey is PFLRPYXMHIIPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NS/c1-7-4-5-18-13(7)11(17)6-8-10(15)3-2-9(14)12(8)16/h2-5,11H,6,17H2,1H3.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(3-methylthiophen-2-yl)ethanamine?
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylthiophen-2-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-(3-methylthiophen-2-yl)ethanamine is sourced from PubChem (CID 106274016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).