4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]aniline

C11H7F7N4 — CID 122528598

IUPAC4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2n[nH]c(C(F)(F)C(F)(F)C(F)(F)F)n2)cc1
InChIInChI=1S/C11H7F7N4/c12-9(13,10(14,15)11(16,17)18)8-20-7(21-22-8)5-1-3-6(19)4-2-5/h1-4H,19H2,(H,20,21,22)
InChIKeyXVRXVWFWFXRWSP-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.34
Rot. Bonds3

About 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]aniline

4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 122528598) has the molecular formula C11H7F7N4 and a molecular weight of 328.19 g/mol. Its IUPAC name is 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID122528598
Molecular FormulaC11H7F7N4
Molecular Weight328.19 g/mol
Exact Mass328.06
IUPAC Name4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2n[nH]c(C(F)(F)C(F)(F)C(F)(F)F)n2)cc1
InChIInChI=1S/C11H7F7N4/c12-9(13,10(14,15)11(16,17)18)8-20-7(21-22-8)5-1-3-6(19)4-2-5/h1-4H,19H2,(H,20,21,22)
InChIKeyXVRXVWFWFXRWSP-UHFFFAOYSA-N
XLogP3.34
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]aniline (CID 122528598) is 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]aniline is Nc1ccc(-c2n[nH]c(C(F)(F)C(F)(F)C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is XVRXVWFWFXRWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F7N4/c12-9(13,10(14,15)11(16,17)18)8-20-7(21-22-8)5-1-3-6(19)4-2-5/h1-4H,19H2,(H,20,21,22).
What are the key properties of 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]aniline?
4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 328.19 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 122528598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).