N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine

C17H17BrFN5O2 — CID 66541905

IUPACN-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
SMILESCCOc1cc(CNc2nn[nH]n2)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C17H17BrFN5O2/c1-2-25-15-7-12(9-20-17-21-23-24-22-17)14(18)8-16(15)26-10-11-3-5-13(19)6-4-11/h3-8H,2,9-10H2,1H3,(H2,20,21,22,23,24)
InChIKeyWQNSTFGYSXDUOL-UHFFFAOYSA-N
MW422.26 g/mol
LogP3.69
Rot. Bonds8

About N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine

N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine (PubChem CID 66541905) has the molecular formula C17H17BrFN5O2 and a molecular weight of 422.26 g/mol. Its IUPAC name is N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine.

Molecular Properties

Compound NameN-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
PubChem CID66541905
Molecular FormulaC17H17BrFN5O2
Molecular Weight422.26 g/mol
Exact Mass421.05
IUPAC NameN-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
SMILESCCOc1cc(CNc2nn[nH]n2)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C17H17BrFN5O2/c1-2-25-15-7-12(9-20-17-21-23-24-22-17)14(18)8-16(15)26-10-11-3-5-13(19)6-4-11/h3-8H,2,9-10H2,1H3,(H2,20,21,22,23,24)
InChIKeyWQNSTFGYSXDUOL-UHFFFAOYSA-N
XLogP3.69
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2H-tetrazol-5-amine
CID 66543142
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine
CID 66542061
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66532674
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 17057697
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66532694
N-[(2-chloro-4,5-diethoxyphenyl)methyl]-2H-tetrazol-5-amine
CID 66542076
4-[[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66532572
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine
CID 66532606
N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-ethyltetrazol-5-amine
CID 66545060
2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66532583
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66541120
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66532679

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
The IUPAC name of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine (CID 66541905) is N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine.
What is the SMILES notation for N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
The canonical SMILES for N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine is CCOc1cc(CNc2nn[nH]n2)c(Br)cc1OCc1ccc(F)cc1.
What is the InChIKey of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
The InChIKey is WQNSTFGYSXDUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN5O2/c1-2-25-15-7-12(9-20-17-21-23-24-22-17)14(18)8-16(15)26-10-11-3-5-13(19)6-4-11/h3-8H,2,9-10H2,1H3,(H2,20,21,22,23,24).
What are the key properties of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine?
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine has a molecular weight of 422.26 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine is sourced from PubChem (CID 66541905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).