N-[(2,5-difluorophenyl)diazenyl]-3-(trifluoromethyl)aniline

C13H8F5N3 — CID 45481726

IUPACN-[(2,5-difluorophenyl)diazenyl]-3-(trifluoromethyl)aniline
SMILESFc1ccc(F)c(/N=N/Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C13H8F5N3/c14-9-4-5-11(15)12(7-9)20-21-19-10-3-1-2-8(6-10)13(16,17)18/h1-7H,(H,19,20)
InChIKeyARUKUBSXENCXMO-UHFFFAOYSA-N
MW301.22 g/mol
LogP5.09
Rot. Bonds3

About N-[(2,5-difluorophenyl)diazenyl]-3-(trifluoromethyl)aniline

N-[(2,5-difluorophenyl)diazenyl]-3-(trifluoromethyl)aniline (PubChem CID 45481726) has the molecular formula C13H8F5N3 and a molecular weight of 301.22 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)diazenyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)diazenyl]-3-(trifluoromethyl)aniline
PubChem CID45481726
Molecular FormulaC13H8F5N3
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC NameN-[(2,5-difluorophenyl)diazenyl]-3-(trifluoromethyl)aniline
SMILESFc1ccc(F)c(/N=N/Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C13H8F5N3/c14-9-4-5-11(15)12(7-9)20-21-19-10-3-1-2-8(6-10)13(16,17)18/h1-7H,(H,19,20)
InChIKeyARUKUBSXENCXMO-UHFFFAOYSA-N
XLogP5.09
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.22
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)diazenyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(2,5-difluorophenyl)diazenyl]-3-(trifluoromethyl)aniline (CID 45481726) is N-[(2,5-difluorophenyl)diazenyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2,5-difluorophenyl)diazenyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2,5-difluorophenyl)diazenyl]-3-(trifluoromethyl)aniline is Fc1ccc(F)c(/N=N/Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(2,5-difluorophenyl)diazenyl]-3-(trifluoromethyl)aniline?
The InChIKey is ARUKUBSXENCXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5N3/c14-9-4-5-11(15)12(7-9)20-21-19-10-3-1-2-8(6-10)13(16,17)18/h1-7H,(H,19,20).
What are the key properties of N-[(2,5-difluorophenyl)diazenyl]-3-(trifluoromethyl)aniline?
N-[(2,5-difluorophenyl)diazenyl]-3-(trifluoromethyl)aniline has a molecular weight of 301.22 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)diazenyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 45481726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).