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

C13H8Cl2FN5 — CID 61352440

IUPAC4-chloro-2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline
SMILESNc1ccc(Cl)cc1-c1nnnn1-c1ccc(F)cc1Cl
InChIInChI=1S/C13H8Cl2FN5/c14-7-1-3-11(17)9(5-7)13-18-19-20-21(13)12-4-2-8(16)6-10(12)15/h1-6H,17H2
InChIKeyNZABKRKKMBYUMM-UHFFFAOYSA-N
MW324.15 g/mol
LogP3.36
Rot. Bonds2

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

4-chloro-2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline (PubChem CID 61352440) has the molecular formula C13H8Cl2FN5 and a molecular weight of 324.15 g/mol. Its IUPAC name is 4-chloro-2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-chloro-2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline
PubChem CID61352440
Molecular FormulaC13H8Cl2FN5
Molecular Weight324.15 g/mol
Exact Mass323.01
IUPAC Name4-chloro-2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline
SMILESNc1ccc(Cl)cc1-c1nnnn1-c1ccc(F)cc1Cl
InChIInChI=1S/C13H8Cl2FN5/c14-7-1-3-11(17)9(5-7)13-18-19-20-21(13)12-4-2-8(16)6-10(12)15/h1-6H,17H2
InChIKeyNZABKRKKMBYUMM-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 4-chloro-2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline?
The IUPAC name of 4-chloro-2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline (CID 61352440) is 4-chloro-2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-chloro-2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-chloro-2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline is Nc1ccc(Cl)cc1-c1nnnn1-c1ccc(F)cc1Cl.
What is the InChIKey of 4-chloro-2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline?
The InChIKey is NZABKRKKMBYUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FN5/c14-7-1-3-11(17)9(5-7)13-18-19-20-21(13)12-4-2-8(16)6-10(12)15/h1-6H,17H2.
What are the key properties of 4-chloro-2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline?
4-chloro-2-[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 4-chloro-2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61352440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).