N-[(4-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine

C13H13BrFNS — CID 43400721

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
SMILESFc1cccc(CCNCc2cc(Br)cs2)c1
InChIInChI=1S/C13H13BrFNS/c14-11-7-13(17-9-11)8-16-5-4-10-2-1-3-12(15)6-10/h1-3,6-7,9,16H,4-5,8H2
InChIKeySUDPDGFJXUVIPD-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.98
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine (PubChem CID 43400721) has the molecular formula C13H13BrFNS and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
PubChem CID43400721
Molecular FormulaC13H13BrFNS
Molecular Weight314.22 g/mol
Exact Mass312.99
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
SMILESFc1cccc(CCNCc2cc(Br)cs2)c1
InChIInChI=1S/C13H13BrFNS/c14-11-7-13(17-9-11)8-16-5-4-10-2-1-3-12(15)6-10/h1-3,6-7,9,16H,4-5,8H2
InChIKeySUDPDGFJXUVIPD-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.98
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-(3-fluorophenyl)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine (CID 43400721) is N-[(4-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine is Fc1cccc(CCNCc2cc(Br)cs2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine?
The InChIKey is SUDPDGFJXUVIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNS/c14-11-7-13(17-9-11)8-16-5-4-10-2-1-3-12(15)6-10/h1-3,6-7,9,16H,4-5,8H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine has a molecular weight of 314.22 g/mol, XLogP of 3.98, 5 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-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 43400721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).