3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline

C14H11BrFN5 — CID 107638672

IUPAC3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
SMILESCc1c(Br)cccc1-n1nnnc1-c1cc(N)ccc1F
InChIInChI=1S/C14H11BrFN5/c1-8-11(15)3-2-4-13(8)21-14(18-19-20-21)10-7-9(17)5-6-12(10)16/h2-7H,17H2,1H3
InChIKeyMZWCGJCPXRAKKE-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.12
Rot. Bonds2

About 3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline

3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline (PubChem CID 107638672) has the molecular formula C14H11BrFN5 and a molecular weight of 348.18 g/mol. Its IUPAC name is 3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline.

Molecular Properties

Compound Name3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
PubChem CID107638672
Molecular FormulaC14H11BrFN5
Molecular Weight348.18 g/mol
Exact Mass347.02
IUPAC Name3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
SMILESCc1c(Br)cccc1-n1nnnc1-c1cc(N)ccc1F
InChIInChI=1S/C14H11BrFN5/c1-8-11(15)3-2-4-13(8)21-14(18-19-20-21)10-7-9(17)5-6-12(10)16/h2-7H,17H2,1H3
InChIKeyMZWCGJCPXRAKKE-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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Related Compounds

2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-5-fluoroaniline
CID 107638653
2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline
CID 107638706
3-[1-(5-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61377981
3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61353651
3-[1-(4-bromo-3-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61353659
3-[1-(4-bromophenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61377954
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-4-fluoroaniline
CID 107616316
4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline
CID 62812234
4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline
CID 104781327
3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-4-methylaniline
CID 61352684
4-methyl-3-[1-(2-methylphenyl)tetrazol-5-yl]aniline
CID 61376415
4-fluoro-3-[1-(2-fluorophenyl)tetrazol-5-yl]-5-methylaniline
CID 103298122

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline?
The IUPAC name of 3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline (CID 107638672) is 3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline.
What is the SMILES notation for 3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline?
The canonical SMILES for 3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline is Cc1c(Br)cccc1-n1nnnc1-c1cc(N)ccc1F.
What is the InChIKey of 3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline?
The InChIKey is MZWCGJCPXRAKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN5/c1-8-11(15)3-2-4-13(8)21-14(18-19-20-21)10-7-9(17)5-6-12(10)16/h2-7H,17H2,1H3.
What are the key properties of 3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline?
3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline 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 3-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline is sourced from PubChem (CID 107638672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).