2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-3-methylaniline

C14H11BrFN5 — CID 65436222

IUPAC2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-3-methylaniline
SMILESCc1cccc(N)c1-c1nnnn1-c1ccc(Br)c(F)c1
InChIInChI=1S/C14H11BrFN5/c1-8-3-2-4-12(17)13(8)14-18-19-20-21(14)9-5-6-10(15)11(16)7-9/h2-7H,17H2,1H3
InChIKeyIGYTZPYNNOZTTO-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.12
Rot. Bonds2

About 2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-3-methylaniline

2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-3-methylaniline (PubChem CID 65436222) has the molecular formula C14H11BrFN5 and a molecular weight of 348.18 g/mol. Its IUPAC name is 2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-3-methylaniline.

Molecular Properties

Compound Name2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-3-methylaniline
PubChem CID65436222
Molecular FormulaC14H11BrFN5
Molecular Weight348.18 g/mol
Exact Mass347.02
IUPAC Name2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-3-methylaniline
SMILESCc1cccc(N)c1-c1nnnn1-c1ccc(Br)c(F)c1
InChIInChI=1S/C14H11BrFN5/c1-8-3-2-4-12(17)13(8)14-18-19-20-21(14)9-5-6-10(15)11(16)7-9/h2-7H,17H2,1H3
InChIKeyIGYTZPYNNOZTTO-UHFFFAOYSA-N
XLogP3.12
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-3-methylaniline?
The IUPAC name of 2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-3-methylaniline (CID 65436222) is 2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-3-methylaniline.
What is the SMILES notation for 2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-3-methylaniline?
The canonical SMILES for 2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-3-methylaniline is Cc1cccc(N)c1-c1nnnn1-c1ccc(Br)c(F)c1.
What is the InChIKey of 2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-3-methylaniline?
The InChIKey is IGYTZPYNNOZTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN5/c1-8-3-2-4-12(17)13(8)14-18-19-20-21(14)9-5-6-10(15)11(16)7-9/h2-7H,17H2,1H3.
What are the key properties of 2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-3-methylaniline?
2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-3-methylaniline has a molecular weight of 348.18 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-3-methylaniline is sourced from PubChem (CID 65436222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).