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

C14H11ClFN5 — CID 61351695

IUPAC3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-2-methylaniline
SMILESCc1c(N)cccc1-c1nnnn1-c1cc(Cl)ccc1F
InChIInChI=1S/C14H11ClFN5/c1-8-10(3-2-4-12(8)17)14-18-19-20-21(14)13-7-9(15)5-6-11(13)16/h2-7H,17H2,1H3
InChIKeyAQGZDSFEJWAZDC-UHFFFAOYSA-N
MW303.73 g/mol
LogP3.01
Rot. Bonds2

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

3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-2-methylaniline (PubChem CID 61351695) has the molecular formula C14H11ClFN5 and a molecular weight of 303.73 g/mol. Its IUPAC name is 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-2-methylaniline
PubChem CID61351695
Molecular FormulaC14H11ClFN5
Molecular Weight303.73 g/mol
Exact Mass303.07
IUPAC Name3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-2-methylaniline
SMILESCc1c(N)cccc1-c1nnnn1-c1cc(Cl)ccc1F
InChIInChI=1S/C14H11ClFN5/c1-8-10(3-2-4-12(8)17)14-18-19-20-21(14)13-7-9(15)5-6-11(13)16/h2-7H,17H2,1H3
InChIKeyAQGZDSFEJWAZDC-UHFFFAOYSA-N
XLogP3.01
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.73
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-2-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-2-methylaniline?
The IUPAC name of 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-2-methylaniline (CID 61351695) is 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-2-methylaniline.
What is the SMILES notation for 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-2-methylaniline?
The canonical SMILES for 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-2-methylaniline is Cc1c(N)cccc1-c1nnnn1-c1cc(Cl)ccc1F.
What is the InChIKey of 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-2-methylaniline?
The InChIKey is AQGZDSFEJWAZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN5/c1-8-10(3-2-4-12(8)17)14-18-19-20-21(14)13-7-9(15)5-6-11(13)16/h2-7H,17H2,1H3.
What are the key properties of 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-2-methylaniline?
3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-2-methylaniline has a molecular weight of 303.73 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chloro-2-fluorophenyl)tetrazol-5-yl]-2-methylaniline is sourced from PubChem (CID 61351695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).