N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-butyltetrazol-5-amine

C20H23BrFN5O2 — CID 4725713

IUPACN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-butyltetrazol-5-amine
SMILESCCCCn1nnnc1NCc1cc(Br)c(OCc2ccccc2F)c(OC)c1
InChIInChI=1S/C20H23BrFN5O2/c1-3-4-9-27-20(24-25-26-27)23-12-14-10-16(21)19(18(11-14)28-2)29-13-15-7-5-6-8-17(15)22/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,23,24,26)
InChIKeyIPLOORKVIFKDSH-UHFFFAOYSA-N
MW464.34 g/mol
LogP4.57
Rot. Bonds10

About N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-butyltetrazol-5-amine

N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-butyltetrazol-5-amine (PubChem CID 4725713) has the molecular formula C20H23BrFN5O2 and a molecular weight of 464.34 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-butyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-butyltetrazol-5-amine
PubChem CID4725713
Molecular FormulaC20H23BrFN5O2
Molecular Weight464.34 g/mol
Exact Mass463.10
IUPAC NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-butyltetrazol-5-amine
SMILESCCCCn1nnnc1NCc1cc(Br)c(OCc2ccccc2F)c(OC)c1
InChIInChI=1S/C20H23BrFN5O2/c1-3-4-9-27-20(24-25-26-27)23-12-14-10-16(21)19(18(11-14)28-2)29-13-15-7-5-6-8-17(15)22/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,23,24,26)
InChIKeyIPLOORKVIFKDSH-UHFFFAOYSA-N
XLogP4.57
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-butyltetrazol-5-amine?
The IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-butyltetrazol-5-amine (CID 4725713) is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-butyltetrazol-5-amine.
What is the SMILES notation for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-butyltetrazol-5-amine?
The canonical SMILES for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-butyltetrazol-5-amine is CCCCn1nnnc1NCc1cc(Br)c(OCc2ccccc2F)c(OC)c1.
What is the InChIKey of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-butyltetrazol-5-amine?
The InChIKey is IPLOORKVIFKDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN5O2/c1-3-4-9-27-20(24-25-26-27)23-12-14-10-16(21)19(18(11-14)28-2)29-13-15-7-5-6-8-17(15)22/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,23,24,26).
What are the key properties of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-butyltetrazol-5-amine?
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-butyltetrazol-5-amine has a molecular weight of 464.34 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-butyltetrazol-5-amine is sourced from PubChem (CID 4725713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).