N-[(4-bromothiophen-2-yl)methyl]-2-fluoroethanamine

C7H9BrFNS — CID 80694708

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-fluoroethanamine
SMILESFCCNCc1cc(Br)cs1
InChIInChI=1S/C7H9BrFNS/c8-6-3-7(11-5-6)4-10-2-1-9/h3,5,10H,1-2,4H2
InChIKeyWXJNLXLJLFAENM-UHFFFAOYSA-N
MW238.12 g/mol
LogP2.57
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-2-fluoroethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-fluoroethanamine (PubChem CID 80694708) has the molecular formula C7H9BrFNS and a molecular weight of 238.12 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-fluoroethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-fluoroethanamine
PubChem CID80694708
Molecular FormulaC7H9BrFNS
Molecular Weight238.12 g/mol
Exact Mass236.96
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-fluoroethanamine
SMILESFCCNCc1cc(Br)cs1
InChIInChI=1S/C7H9BrFNS/c8-6-3-7(11-5-6)4-10-2-1-9/h3,5,10H,1-2,4H2
InChIKeyWXJNLXLJLFAENM-UHFFFAOYSA-N
XLogP2.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-fluoroethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-fluoroethanamine (CID 80694708) is N-[(4-bromothiophen-2-yl)methyl]-2-fluoroethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-fluoroethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-fluoroethanamine is FCCNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-fluoroethanamine?
The InChIKey is WXJNLXLJLFAENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrFNS/c8-6-3-7(11-5-6)4-10-2-1-9/h3,5,10H,1-2,4H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-fluoroethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-fluoroethanamine has a molecular weight of 238.12 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-fluoroethanamine is sourced from PubChem (CID 80694708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).