N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine

C14H15BrFNS — CID 114060312

IUPACN-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(F)cc1-c1sccc1Br
InChIInChI=1S/C14H15BrFNS/c1-2-6-17-9-10-3-4-11(16)8-12(10)14-13(15)5-7-18-14/h3-5,7-8,17H,2,6,9H2,1H3
InChIKeyGVEZGMUJXWWTJR-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.82
Rot. Bonds5

About N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine

N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine (PubChem CID 114060312) has the molecular formula C14H15BrFNS and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine
PubChem CID114060312
Molecular FormulaC14H15BrFNS
Molecular Weight328.25 g/mol
Exact Mass327.01
IUPAC NameN-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(F)cc1-c1sccc1Br
InChIInChI=1S/C14H15BrFNS/c1-2-6-17-9-10-3-4-11(16)8-12(10)14-13(15)5-7-18-14/h3-5,7-8,17H,2,6,9H2,1H3
InChIKeyGVEZGMUJXWWTJR-UHFFFAOYSA-N
XLogP4.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine
CID 105395768
N-[[3-(3-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79485373
N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 28569077
N-[[4-fluoro-2-(2-methylthiophen-3-yl)phenyl]methyl]ethanamine
CID 114060400
N-[(4-fluoro-2-pyridin-2-ylphenyl)methyl]propan-1-amine
CID 114060229
5-fluoro-2-(propylaminomethyl)benzenesulfonamide
CID 102920511
N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
CID 107360597
N-[[5-(2,5-difluorophenyl)-2-fluorophenyl]methyl]propan-1-amine
CID 61032745
N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine
CID 55191408
1-(2-bromo-4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 78971593
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline
CID 63552121
N-[[5-(2-bromo-5-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 79144790

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine (CID 114060312) is N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine is CCCNCc1ccc(F)cc1-c1sccc1Br.
What is the InChIKey of N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine?
The InChIKey is GVEZGMUJXWWTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNS/c1-2-6-17-9-10-3-4-11(16)8-12(10)14-13(15)5-7-18-14/h3-5,7-8,17H,2,6,9H2,1H3.
What are the key properties of N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine?
N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine has a molecular weight of 328.25 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 114060312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).