5-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-1,2,4-triazole

C13H10F7N3 — CID 173038499

IUPAC5-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-1,2,4-triazole
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1ncn[nH]1
InChIInChI=1S/C13H10F7N3/c1-6-3-8(11(14,12(15,16)17)13(18,19)20)4-7(2)9(6)10-21-5-22-23-10/h3-5H,1-2H3,(H,21,22,23)
InChIKeyJLERAIFDBXEYSV-UHFFFAOYSA-N
MW341.23 g/mol
LogP4.38
Rot. Bonds2

About 5-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-1,2,4-triazole

5-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-1,2,4-triazole (PubChem CID 173038499) has the molecular formula C13H10F7N3 and a molecular weight of 341.23 g/mol. Its IUPAC name is 5-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-1,2,4-triazole
PubChem CID173038499
Molecular FormulaC13H10F7N3
Molecular Weight341.23 g/mol
Exact Mass341.08
IUPAC Name5-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-1,2,4-triazole
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1ncn[nH]1
InChIInChI=1S/C13H10F7N3/c1-6-3-8(11(14,12(15,16)17)13(18,19)20)4-7(2)9(6)10-21-5-22-23-10/h3-5H,1-2H3,(H,21,22,23)
InChIKeyJLERAIFDBXEYSV-UHFFFAOYSA-N
XLogP4.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-1,2,4-triazole (CID 173038499) is 5-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-1,2,4-triazole is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1ncn[nH]1.
What is the InChIKey of 5-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-1,2,4-triazole?
The InChIKey is JLERAIFDBXEYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F7N3/c1-6-3-8(11(14,12(15,16)17)13(18,19)20)4-7(2)9(6)10-21-5-22-23-10/h3-5H,1-2H3,(H,21,22,23).
What are the key properties of 5-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-1,2,4-triazole?
5-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-1,2,4-triazole has a molecular weight of 341.23 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 173038499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).