N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

C18H19BrFN5OS — CID 4718542

IUPACN-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCn1nnnc1SCCNCc1cc(Br)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C18H19BrFN5OS/c1-25-18(22-23-24-25)27-9-8-21-11-14-10-15(19)4-7-17(14)26-12-13-2-5-16(20)6-3-13/h2-7,10,21H,8-9,11-12H2,1H3
InChIKeyKZOUZNYFNWKQQI-UHFFFAOYSA-N
MW452.35 g/mol
LogP3.57
Rot. Bonds9

About N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4718542) has the molecular formula C18H19BrFN5OS and a molecular weight of 452.35 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID4718542
Molecular FormulaC18H19BrFN5OS
Molecular Weight452.35 g/mol
Exact Mass451.05
IUPAC NameN-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCn1nnnc1SCCNCc1cc(Br)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C18H19BrFN5OS/c1-25-18(22-23-24-25)27-9-8-21-11-14-10-15(19)4-7-17(14)26-12-13-2-5-16(20)6-3-13/h2-7,10,21H,8-9,11-12H2,1H3
InChIKeyKZOUZNYFNWKQQI-UHFFFAOYSA-N
XLogP3.57
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 53.57
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-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 4718542) is N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is Cn1nnnc1SCCNCc1cc(Br)ccc1OCc1ccc(F)cc1.
What is the InChIKey of N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is KZOUZNYFNWKQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN5OS/c1-25-18(22-23-24-25)27-9-8-21-11-14-10-15(19)4-7-17(14)26-12-13-2-5-16(20)6-3-13/h2-7,10,21H,8-9,11-12H2,1H3.
What are the key properties of N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 452.35 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4718542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).