3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline

C13H8F3N5 — CID 61353651

IUPAC3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nnnn2-c2cc(F)ccc2F)c1
InChIInChI=1S/C13H8F3N5/c14-7-1-3-11(16)12(5-7)21-13(18-19-20-21)9-6-8(17)2-4-10(9)15/h1-6H,17H2
InChIKeyUAKJAOXUKFUTDL-UHFFFAOYSA-N
MW291.24 g/mol
LogP2.33
Rot. Bonds2

About 3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline

3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline (PubChem CID 61353651) has the molecular formula C13H8F3N5 and a molecular weight of 291.24 g/mol. Its IUPAC name is 3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline.

Molecular Properties

Compound Name3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline
PubChem CID61353651
Molecular FormulaC13H8F3N5
Molecular Weight291.24 g/mol
Exact Mass291.07
IUPAC Name3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nnnn2-c2cc(F)ccc2F)c1
InChIInChI=1S/C13H8F3N5/c14-7-1-3-11(16)12(5-7)21-13(18-19-20-21)9-6-8(17)2-4-10(9)15/h1-6H,17H2
InChIKeyUAKJAOXUKFUTDL-UHFFFAOYSA-N
XLogP2.33
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 52.33
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-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline?
The IUPAC name of 3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline (CID 61353651) is 3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline.
What is the SMILES notation for 3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline?
The canonical SMILES for 3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline is Nc1ccc(F)c(-c2nnnn2-c2cc(F)ccc2F)c1.
What is the InChIKey of 3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline?
The InChIKey is UAKJAOXUKFUTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N5/c14-7-1-3-11(16)12(5-7)21-13(18-19-20-21)9-6-8(17)2-4-10(9)15/h1-6H,17H2.
What are the key properties of 3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline?
3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline has a molecular weight of 291.24 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline is sourced from PubChem (CID 61353651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).