5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2H-benzotriazole

C9H4F7N3 — CID 138396392

IUPAC5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2H-benzotriazole
SMILESFC(F)(F)C(F)(c1ccc2n[nH]nc2c1)C(F)(F)F
InChIInChI=1S/C9H4F7N3/c10-7(8(11,12)13,9(14,15)16)4-1-2-5-6(3-4)18-19-17-5/h1-3H,(H,17,18,19)
InChIKeyLKNFUJGDOAXRHW-UHFFFAOYSA-N
MW287.14 g/mol
LogP3.25
Rot. Bonds1

About 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2H-benzotriazole

5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2H-benzotriazole (PubChem CID 138396392) has the molecular formula C9H4F7N3 and a molecular weight of 287.14 g/mol. Its IUPAC name is 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2H-benzotriazole.

Molecular Properties

Compound Name5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2H-benzotriazole
PubChem CID138396392
Molecular FormulaC9H4F7N3
Molecular Weight287.14 g/mol
Exact Mass287.03
IUPAC Name5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2H-benzotriazole
SMILESFC(F)(F)C(F)(c1ccc2n[nH]nc2c1)C(F)(F)F
InChIInChI=1S/C9H4F7N3/c10-7(8(11,12)13,9(14,15)16)4-1-2-5-6(3-4)18-19-17-5/h1-3H,(H,17,18,19)
InChIKeyLKNFUJGDOAXRHW-UHFFFAOYSA-N
XLogP3.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2H-benzotriazole?
The IUPAC name of 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2H-benzotriazole (CID 138396392) is 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2H-benzotriazole.
What is the SMILES notation for 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2H-benzotriazole?
The canonical SMILES for 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2H-benzotriazole is FC(F)(F)C(F)(c1ccc2n[nH]nc2c1)C(F)(F)F.
What is the InChIKey of 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2H-benzotriazole?
The InChIKey is LKNFUJGDOAXRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F7N3/c10-7(8(11,12)13,9(14,15)16)4-1-2-5-6(3-4)18-19-17-5/h1-3H,(H,17,18,19).
What are the key properties of 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2H-benzotriazole?
5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2H-benzotriazole has a molecular weight of 287.14 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2H-benzotriazole is sourced from PubChem (CID 138396392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).