3-chloro-4-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline

C13H8Cl2FN5 — CID 61352438

IUPAC3-chloro-4-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline
SMILESNc1ccc(-c2nnnn2-c2ccc(F)cc2Cl)c(Cl)c1
InChIInChI=1S/C13H8Cl2FN5/c14-10-6-8(17)2-3-9(10)13-18-19-20-21(13)12-4-1-7(16)5-11(12)15/h1-6H,17H2
InChIKeyAWQROAFBWWKIMH-UHFFFAOYSA-N
MW324.15 g/mol
LogP3.36
Rot. Bonds2

About 3-chloro-4-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline

3-chloro-4-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline (PubChem CID 61352438) has the molecular formula C13H8Cl2FN5 and a molecular weight of 324.15 g/mol. Its IUPAC name is 3-chloro-4-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline
PubChem CID61352438
Molecular FormulaC13H8Cl2FN5
Molecular Weight324.15 g/mol
Exact Mass323.01
IUPAC Name3-chloro-4-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline
SMILESNc1ccc(-c2nnnn2-c2ccc(F)cc2Cl)c(Cl)c1
InChIInChI=1S/C13H8Cl2FN5/c14-10-6-8(17)2-3-9(10)13-18-19-20-21(13)12-4-1-7(16)5-11(12)15/h1-6H,17H2
InChIKeyAWQROAFBWWKIMH-UHFFFAOYSA-N
XLogP3.36
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 53.36
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 3-chloro-4-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-chloro-4-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline (CID 61352438) is 3-chloro-4-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-4-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-chloro-4-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline is Nc1ccc(-c2nnnn2-c2ccc(F)cc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline?
The InChIKey is AWQROAFBWWKIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FN5/c14-10-6-8(17)2-3-9(10)13-18-19-20-21(13)12-4-1-7(16)5-11(12)15/h1-6H,17H2.
What are the key properties of 3-chloro-4-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline?
3-chloro-4-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline has a molecular weight of 324.15 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61352438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).