N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C19H21BrFN5OS — CID 15943349

IUPACN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCn1nnnc1SCCCNCc1cc(Br)ccc1OCc1ccccc1F
InChIInChI=1S/C19H21BrFN5OS/c1-26-19(23-24-25-26)28-10-4-9-22-12-15-11-16(20)7-8-18(15)27-13-14-5-2-3-6-17(14)21/h2-3,5-8,11,22H,4,9-10,12-13H2,1H3
InChIKeyTVGHFPDPQWJAGF-UHFFFAOYSA-N
MW466.38 g/mol
LogP3.96
Rot. Bonds10

About N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 15943349) has the molecular formula C19H21BrFN5OS and a molecular weight of 466.38 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID15943349
Molecular FormulaC19H21BrFN5OS
Molecular Weight466.38 g/mol
Exact Mass465.06
IUPAC NameN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCn1nnnc1SCCCNCc1cc(Br)ccc1OCc1ccccc1F
InChIInChI=1S/C19H21BrFN5OS/c1-26-19(23-24-25-26)28-10-4-9-22-12-15-11-16(20)7-8-18(15)27-13-14-5-2-3-6-17(14)21/h2-3,5-8,11,22H,4,9-10,12-13H2,1H3
InChIKeyTVGHFPDPQWJAGF-UHFFFAOYSA-N
XLogP3.96
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 15943349) is N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is Cn1nnnc1SCCCNCc1cc(Br)ccc1OCc1ccccc1F.
What is the InChIKey of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is TVGHFPDPQWJAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFN5OS/c1-26-19(23-24-25-26)28-10-4-9-22-12-15-11-16(20)7-8-18(15)27-13-14-5-2-3-6-17(14)21/h2-3,5-8,11,22H,4,9-10,12-13H2,1H3.
What are the key properties of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 466.38 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 15943349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).