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

C14H11BrFN5 — CID 104781310

IUPAC3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-2-methylaniline
SMILESCc1c(N)cccc1-c1nnnn1-c1ccc(F)c(Br)c1
InChIInChI=1S/C14H11BrFN5/c1-8-10(3-2-4-13(8)17)14-18-19-20-21(14)9-5-6-12(16)11(15)7-9/h2-7H,17H2,1H3
InChIKeyMUOFZZDLHLGMGG-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.12
Rot. Bonds2

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

3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-2-methylaniline (PubChem CID 104781310) 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]-2-methylaniline.

Molecular Properties

Compound Name3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-2-methylaniline
PubChem CID104781310
Molecular FormulaC14H11BrFN5
Molecular Weight348.18 g/mol
Exact Mass347.02
IUPAC Name3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-2-methylaniline
SMILESCc1c(N)cccc1-c1nnnn1-c1ccc(F)c(Br)c1
InChIInChI=1S/C14H11BrFN5/c1-8-10(3-2-4-13(8)17)14-18-19-20-21(14)9-5-6-12(16)11(15)7-9/h2-7H,17H2,1H3
InChIKeyMUOFZZDLHLGMGG-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

3-[1-(3-fluoro-4-methylphenyl)tetrazol-5-yl]-2-methylaniline
CID 61377726
3-[1-(4-bromo-3-chlorophenyl)tetrazol-5-yl]-2-methylaniline
CID 107616314
4-bromo-3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]aniline
CID 104781327
3-[1-(2-fluoro-4-methylphenyl)tetrazol-5-yl]-2-methylaniline
CID 61376410
2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-3-methylaniline
CID 65436222
3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-5-methylaniline
CID 104781330
2-chloro-3-[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]aniline
CID 115936231
2-[1-(4-bromo-3-fluorophenyl)tetrazol-5-yl]-4-chloroaniline
CID 65436622
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
2-chloro-6-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]aniline
CID 115547943
2-chloro-6-[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]aniline
CID 115547966

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-2-methylaniline?
The IUPAC name of 3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-2-methylaniline (CID 104781310) is 3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-2-methylaniline.
What is the SMILES notation for 3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-2-methylaniline?
The canonical SMILES for 3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-2-methylaniline is Cc1c(N)cccc1-c1nnnn1-c1ccc(F)c(Br)c1.
What is the InChIKey of 3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-2-methylaniline?
The InChIKey is MUOFZZDLHLGMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN5/c1-8-10(3-2-4-13(8)17)14-18-19-20-21(14)9-5-6-12(16)11(15)7-9/h2-7H,17H2,1H3.
What are the key properties of 3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-2-methylaniline?
3-[1-(3-bromo-4-fluorophenyl)tetrazol-5-yl]-2-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]-2-methylaniline is sourced from PubChem (CID 104781310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).