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

C14H11ClFN5 — CID 65454889

IUPAC2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)c(-c2nnnn2-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C14H11ClFN5/c1-8-2-4-12(17)10(6-8)14-18-19-20-21(14)13-5-3-9(16)7-11(13)15/h2-7H,17H2,1H3
InChIKeyDJSNEQXOYALDIS-UHFFFAOYSA-N
MW303.73 g/mol
LogP3.01
Rot. Bonds2

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

2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]-4-methylaniline (PubChem CID 65454889) has the molecular formula C14H11ClFN5 and a molecular weight of 303.73 g/mol. Its IUPAC name is 2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]-4-methylaniline
PubChem CID65454889
Molecular FormulaC14H11ClFN5
Molecular Weight303.73 g/mol
Exact Mass303.07
IUPAC Name2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)c(-c2nnnn2-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C14H11ClFN5/c1-8-2-4-12(17)10(6-8)14-18-19-20-21(14)13-5-3-9(16)7-11(13)15/h2-7H,17H2,1H3
InChIKeyDJSNEQXOYALDIS-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]-4-methylaniline?
The IUPAC name of 2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]-4-methylaniline (CID 65454889) is 2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]-4-methylaniline.
What is the SMILES notation for 2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]-4-methylaniline?
The canonical SMILES for 2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]-4-methylaniline is Cc1ccc(N)c(-c2nnnn2-c2ccc(F)cc2Cl)c1.
What is the InChIKey of 2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]-4-methylaniline?
The InChIKey is DJSNEQXOYALDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN5/c1-8-2-4-12(17)10(6-8)14-18-19-20-21(14)13-5-3-9(16)7-11(13)15/h2-7H,17H2,1H3.
What are the key properties of 2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]-4-methylaniline?
2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]-4-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 2-[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]-4-methylaniline is sourced from PubChem (CID 65454889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).