N-[[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine

C16H17BrFNS — CID 63808636

IUPACN-[[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C16H17BrFNS/c1-2-8-19-11-12-6-7-16(15(18)9-12)20-14-5-3-4-13(17)10-14/h3-7,9-10,19H,2,8,11H2,1H3
InChIKeyPXAWYJSKWYDIKL-UHFFFAOYSA-N
MW354.29 g/mol
LogP5.24
Rot. Bonds6

About N-[[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine

N-[[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine (PubChem CID 63808636) has the molecular formula C16H17BrFNS and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine
PubChem CID63808636
Molecular FormulaC16H17BrFNS
Molecular Weight354.29 g/mol
Exact Mass353.02
IUPAC NameN-[[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C16H17BrFNS/c1-2-8-19-11-12-6-7-16(15(18)9-12)20-14-5-3-4-13(17)10-14/h3-7,9-10,19H,2,8,11H2,1H3
InChIKeyPXAWYJSKWYDIKL-UHFFFAOYSA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[4-(3-bromophenyl)sulfanyl-3-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-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine
CID 63808159
1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]propan-2-amine
CID 63818502
N-[[4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806640
N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 63809916
N-[[4-(4-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-1-amine
CID 81159092
N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 82926206
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 107285167
N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807464
N-[[3,5-difluoro-4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63804379
N-[[4-(4-chlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine
CID 63805033
1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 55119530

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine (CID 63808636) is N-[[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine is CCCNCc1ccc(Sc2cccc(Br)c2)c(F)c1.
What is the InChIKey of N-[[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine?
The InChIKey is PXAWYJSKWYDIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNS/c1-2-8-19-11-12-6-7-16(15(18)9-12)20-14-5-3-4-13(17)10-14/h3-7,9-10,19H,2,8,11H2,1H3.
What are the key properties of N-[[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine?
N-[[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine has a molecular weight of 354.29 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 63808636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).