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

C14H11BrFN5 — CID 104781330

IUPAC3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-methylaniline
SMILESCc1cc(N)cc(-c2nnnn2-c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C14H11BrFN5/c1-8-4-9(6-10(17)5-8)14-18-19-20-21(14)11-2-3-13(16)12(15)7-11/h2-7H,17H2,1H3
InChIKeyMRRFBNZMRCESLP-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.12
Rot. Bonds2

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

3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-methylaniline (PubChem CID 104781330) has the molecular formula C14H11BrFN5 and a molecular weight of 348.18 g/mol. Its IUPAC name is 3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-methylaniline.

Molecular Properties

Compound Name3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-methylaniline
PubChem CID104781330
Molecular FormulaC14H11BrFN5
Molecular Weight348.18 g/mol
Exact Mass347.02
IUPAC Name3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-methylaniline
SMILESCc1cc(N)cc(-c2nnnn2-c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C14H11BrFN5/c1-8-4-9(6-10(17)5-8)14-18-19-20-21(14)11-2-3-13(16)12(15)7-11/h2-7H,17H2,1H3
InChIKeyMRRFBNZMRCESLP-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

4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline
CID 104781327
3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-2-methylaniline
CID 104781310
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-fluoroaniline
CID 107616322
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-5-chloroaniline
CID 107616336
4-[1-(3-bromo-4-methylphenyl)tetrazol-5-yl]-2-fluoroaniline
CID 63334862
4-bromo-3-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]aniline
CID 62812234
3-[1-(4-bromo-3-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61353659
4-[1-(4-bromo-3-methylphenyl)tetrazol-5-yl]-2-fluoroaniline
CID 62683011
4-[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]-2-methylaniline
CID 61377538
4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 61352610
3-[1-(2-bromo-6-fluorophenyl)tetrazol-5-yl]-5-fluoroaniline
CID 107603049
4-[1-(5-bromo-4-fluoro-2-methylphenyl)tetrazol-5-yl]aniline
CID 107593850

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-methylaniline?
The IUPAC name of 3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-methylaniline (CID 104781330) is 3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-methylaniline.
What is the SMILES notation for 3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-methylaniline?
The canonical SMILES for 3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-methylaniline is Cc1cc(N)cc(-c2nnnn2-c2ccc(F)c(Br)c2)c1.
What is the InChIKey of 3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-methylaniline?
The InChIKey is MRRFBNZMRCESLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN5/c1-8-4-9(6-10(17)5-8)14-18-19-20-21(14)11-2-3-13(16)12(15)7-11/h2-7H,17H2,1H3.
What are the key properties of 3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-methylaniline?
3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-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 3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-methylaniline is sourced from PubChem (CID 104781330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).