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

C16H17BrFNS — CID 63808159

IUPACN-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C16H17BrFNS/c1-2-9-19-11-12-3-8-16(15(18)10-12)20-14-6-4-13(17)5-7-14/h3-8,10,19H,2,9,11H2,1H3
InChIKeyWZMAOHQAPXIIEA-UHFFFAOYSA-N
MW354.29 g/mol
LogP5.24
Rot. Bonds6

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

N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine (PubChem CID 63808159) has the molecular formula C16H17BrFNS and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine
PubChem CID63808159
Molecular FormulaC16H17BrFNS
Molecular Weight354.29 g/mol
Exact Mass353.02
IUPAC NameN-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C16H17BrFNS/c1-2-9-19-11-12-3-8-16(15(18)10-12)20-14-6-4-13(17)5-7-14/h3-8,10,19H,2,9,11H2,1H3
InChIKeyWZMAOHQAPXIIEA-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'}

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Related Compounds

N-[[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine
CID 63808636
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-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807273
N-[[4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806640
N-[[4-(4-chlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine
CID 63805033
[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methanamine
CID 43657614
4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene
CID 91877705
N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807464
N-[[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 107285167
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 81159693
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine (CID 63808159) is N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine is CCCNCc1ccc(Sc2ccc(Br)cc2)c(F)c1.
What is the InChIKey of N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine?
The InChIKey is WZMAOHQAPXIIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNS/c1-2-9-19-11-12-3-8-16(15(18)10-12)20-14-6-4-13(17)5-7-14/h3-8,10,19H,2,9,11H2,1H3.
What are the key properties of N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine?
N-[[4-(4-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-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 63808159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).