1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole

C9H6BrF3N4O — CID 10947253

IUPAC1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1Br
InChIInChI=1S/C9H6BrF3N4O/c1-18-7-3-2-5(4-6(7)10)17-8(9(11,12)13)14-15-16-17/h2-4H,1H3
InChIKeyWRABYQJEVLKUBH-UHFFFAOYSA-N
MW323.07 g/mol
LogP2.45
Rot. Bonds2

About 1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole

1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole (PubChem CID 10947253) has the molecular formula C9H6BrF3N4O and a molecular weight of 323.07 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole
PubChem CID10947253
Molecular FormulaC9H6BrF3N4O
Molecular Weight323.07 g/mol
Exact Mass321.97
IUPAC Name1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1Br
InChIInChI=1S/C9H6BrF3N4O/c1-18-7-3-2-5(4-6(7)10)17-8(9(11,12)13)14-15-16-17/h2-4H,1H3
InChIKeyWRABYQJEVLKUBH-UHFFFAOYSA-N
XLogP2.45
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.07
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole (CID 10947253) is 1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole is COc1ccc(-n2nnnc2C(F)(F)F)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole?
The InChIKey is WRABYQJEVLKUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N4O/c1-18-7-3-2-5(4-6(7)10)17-8(9(11,12)13)14-15-16-17/h2-4H,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole?
1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole has a molecular weight of 323.07 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole is sourced from PubChem (CID 10947253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).