4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline

C14H11BrFN5 — CID 62812234

IUPAC4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline
SMILESCc1cc(-n2nnnc2-c2cc(N)ccc2Br)ccc1F
InChIInChI=1S/C14H11BrFN5/c1-8-6-10(3-5-13(8)16)21-14(18-19-20-21)11-7-9(17)2-4-12(11)15/h2-7H,17H2,1H3
InChIKeyJVQKHWNQOFLJIC-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.12
Rot. Bonds2

About 4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline

4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline (PubChem CID 62812234) has the molecular formula C14H11BrFN5 and a molecular weight of 348.18 g/mol. Its IUPAC name is 4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline
PubChem CID62812234
Molecular FormulaC14H11BrFN5
Molecular Weight348.18 g/mol
Exact Mass347.02
IUPAC Name4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline
SMILESCc1cc(-n2nnnc2-c2cc(N)ccc2Br)ccc1F
InChIInChI=1S/C14H11BrFN5/c1-8-6-10(3-5-13(8)16)21-14(18-19-20-21)11-7-9(17)2-4-12(11)15/h2-7H,17H2,1H3
InChIKeyJVQKHWNQOFLJIC-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 4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline?
The IUPAC name of 4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline (CID 62812234) is 4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline is Cc1cc(-n2nnnc2-c2cc(N)ccc2Br)ccc1F.
What is the InChIKey of 4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline?
The InChIKey is JVQKHWNQOFLJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN5/c1-8-6-10(3-5-13(8)16)21-14(18-19-20-21)11-7-9(17)2-4-12(11)15/h2-7H,17H2,1H3.
What are the key properties of 4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline?
4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline 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 4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 62812234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).