1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methyltetrazole

C9H6BrF3N4 — CID 18434358

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methyltetrazole
SMILESCc1nnnn1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H6BrF3N4/c1-5-14-15-16-17(5)8-3-2-6(10)4-7(8)9(11,12)13/h2-4H,1H3
InChIKeyMLQLDZFAHZJCNG-UHFFFAOYSA-N
MW307.07 g/mol
LogP2.75
Rot. Bonds1

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methyltetrazole

1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methyltetrazole (PubChem CID 18434358) has the molecular formula C9H6BrF3N4 and a molecular weight of 307.07 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methyltetrazole.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methyltetrazole
PubChem CID18434358
Molecular FormulaC9H6BrF3N4
Molecular Weight307.07 g/mol
Exact Mass305.97
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methyltetrazole
SMILESCc1nnnn1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H6BrF3N4/c1-5-14-15-16-17(5)8-3-2-6(10)4-7(8)9(11,12)13/h2-4H,1H3
InChIKeyMLQLDZFAHZJCNG-UHFFFAOYSA-N
XLogP2.75
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.07
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methyltetrazole?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methyltetrazole (CID 18434358) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methyltetrazole.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methyltetrazole?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methyltetrazole is Cc1nnnn1-c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methyltetrazole?
The InChIKey is MLQLDZFAHZJCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N4/c1-5-14-15-16-17(5)8-3-2-6(10)4-7(8)9(11,12)13/h2-4H,1H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methyltetrazole?
1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methyltetrazole has a molecular weight of 307.07 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methyltetrazole is sourced from PubChem (CID 18434358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).