1-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine

C17H18BrFN6O2 — CID 4727859

IUPAC1-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine
SMILESCCOc1cc(CNn2nnnc2N)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C17H18BrFN6O2/c1-2-26-15-8-12(9-21-25-17(20)22-23-24-25)7-14(18)16(15)27-10-11-3-5-13(19)6-4-11/h3-8,21H,2,9-10H2,1H3,(H2,20,22,24)
InChIKeyFRPHZCTXIQLWSV-UHFFFAOYSA-N
MW437.27 g/mol
LogP2.88
Rot. Bonds8

About 1-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine

1-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine (PubChem CID 4727859) has the molecular formula C17H18BrFN6O2 and a molecular weight of 437.27 g/mol. Its IUPAC name is 1-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine.

Molecular Properties

Compound Name1-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine
PubChem CID4727859
Molecular FormulaC17H18BrFN6O2
Molecular Weight437.27 g/mol
Exact Mass436.07
IUPAC Name1-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine
SMILESCCOc1cc(CNn2nnnc2N)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C17H18BrFN6O2/c1-2-26-15-8-12(9-21-25-17(20)22-23-24-25)7-14(18)16(15)27-10-11-3-5-13(19)6-4-11/h3-8,21H,2,9-10H2,1H3,(H2,20,22,24)
InChIKeyFRPHZCTXIQLWSV-UHFFFAOYSA-N
XLogP2.88
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.27
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine?
The IUPAC name of 1-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine (CID 4727859) is 1-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine.
What is the SMILES notation for 1-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine?
The canonical SMILES for 1-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine is CCOc1cc(CNn2nnnc2N)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of 1-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine?
The InChIKey is FRPHZCTXIQLWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN6O2/c1-2-26-15-8-12(9-21-25-17(20)22-23-24-25)7-14(18)16(15)27-10-11-3-5-13(19)6-4-11/h3-8,21H,2,9-10H2,1H3,(H2,20,22,24).
What are the key properties of 1-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine?
1-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine has a molecular weight of 437.27 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine is sourced from PubChem (CID 4727859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).