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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Related Compounds

1H-Tetrazole, 1,5-diphenyl-
CID 139033
3,5-Bis(3-aminophenyl)-4H-1,2,4-triazol-4-amine
CID 5302316
2-(1H-tetrazol-5-yl)-N-(3-(trifluoromethyl)phenyl)aniline
CID 202904
4-[1-(4-aminophenyl)-1H-tetraazol-5-yl]phenylamine
CID 852671
1-(4-Methylphenyl)-5-(3-methylphenyl)-1,2,3,4-tetraazole
CID 855892
1-(4-methylphenyl)-5-phenyl-1H-tetrazole
CID 3638362
4-fluorobenzaldehyde (1-phenyl-1H-tetrazol-5-yl)hydrazone
CID 5333424
1-(2-Methylphenyl)-5-phenyl-1H-tetrazole
CID 2054464
5-(2'-(Fluoromethyl)-[1,1'-biphenyl]-2-yl)-1-(2-fluorophenyl)-1h-tetrazole
CID 73052842
1-(4-Tert-butylphenyl)-5-phenyltetrazole
CID 2732009
n-[2-(2-Fluorophenyl)ethyl]-1-phenyl-1h-1,2,3,4-tetrazol-5-amine
CID 644714
1,5-bis(3-methylphenyl)-1H-1,2,3,4-tetraazole
CID 1474273

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).