N-[(5-bromothiophen-3-yl)methyl]-2-(4-fluorophenyl)ethanamine

C13H13BrFNS — CID 43431893

IUPACN-[(5-bromothiophen-3-yl)methyl]-2-(4-fluorophenyl)ethanamine
SMILESFc1ccc(CCNCc2csc(Br)c2)cc1
InChIInChI=1S/C13H13BrFNS/c14-13-7-11(9-17-13)8-16-6-5-10-1-3-12(15)4-2-10/h1-4,7,9,16H,5-6,8H2
InChIKeyMXJQCDSVIGSCLK-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.98
Rot. Bonds5

About N-[(5-bromothiophen-3-yl)methyl]-2-(4-fluorophenyl)ethanamine

N-[(5-bromothiophen-3-yl)methyl]-2-(4-fluorophenyl)ethanamine (PubChem CID 43431893) has the molecular formula C13H13BrFNS and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2-(4-fluorophenyl)ethanamine
PubChem CID43431893
Molecular FormulaC13H13BrFNS
Molecular Weight314.22 g/mol
Exact Mass312.99
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2-(4-fluorophenyl)ethanamine
SMILESFc1ccc(CCNCc2csc(Br)c2)cc1
InChIInChI=1S/C13H13BrFNS/c14-13-7-11(9-17-13)8-16-6-5-10-1-3-12(15)4-2-10/h1-4,7,9,16H,5-6,8H2
InChIKeyMXJQCDSVIGSCLK-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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Related Compounds

4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol
CID 61238208
N-[(5-bromothiophen-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62198261
N-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718091
N-[(5-bromothiophen-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 43432019
N-[(3,4-dichlorophenyl)methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 11958378
2-(4-fluorophenyl)-N-[2-(5-methoxythiophen-3-yl)ethyl]ethanamine
CID 10265619
N-[(4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62196333
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 61020534
N-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 11958390
4-[(5-bromothiophen-3-yl)methylamino]butanoic acid
CID 43473757
2-[(5-bromothiophen-3-yl)methylamino]acetonitrile
CID 130688668
N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide
CID 115595227

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-(4-fluorophenyl)ethanamine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-(4-fluorophenyl)ethanamine (CID 43431893) is N-[(5-bromothiophen-3-yl)methyl]-2-(4-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2-(4-fluorophenyl)ethanamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2-(4-fluorophenyl)ethanamine is Fc1ccc(CCNCc2csc(Br)c2)cc1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2-(4-fluorophenyl)ethanamine?
The InChIKey is MXJQCDSVIGSCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNS/c14-13-7-11(9-17-13)8-16-6-5-10-1-3-12(15)4-2-10/h1-4,7,9,16H,5-6,8H2.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2-(4-fluorophenyl)ethanamine?
N-[(5-bromothiophen-3-yl)methyl]-2-(4-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-[(5-bromothiophen-3-yl)methyl]-2-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 43431893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).