3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,5,6,7-tetrahydro-1H-indazole

C14H9F15N2 — CID 10028515

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,5,6,7-tetrahydro-1H-indazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1n[nH]c2c1CCCC2
InChIInChI=1S/C14H9F15N2/c15-8(16,7-5-3-1-2-4-6(5)30-31-7)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h1-4H2,(H,30,31)
InChIKeyPPYGLKQTZJDMKB-UHFFFAOYSA-N
MW490.21 g/mol
LogP6.12
Rot. Bonds6

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,5,6,7-tetrahydro-1H-indazole

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 10028515) has the molecular formula C14H9F15N2 and a molecular weight of 490.21 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,5,6,7-tetrahydro-1H-indazole
PubChem CID10028515
Molecular FormulaC14H9F15N2
Molecular Weight490.21 g/mol
Exact Mass490.05
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,5,6,7-tetrahydro-1H-indazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1n[nH]c2c1CCCC2
InChIInChI=1S/C14H9F15N2/c15-8(16,7-5-3-1-2-4-6(5)30-31-7)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h1-4H2,(H,30,31)
InChIKeyPPYGLKQTZJDMKB-UHFFFAOYSA-N
XLogP6.12
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.21
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,5,6,7-tetrahydro-1H-indazole (CID 10028515) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,5,6,7-tetrahydro-1H-indazole is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1n[nH]c2c1CCCC2.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is PPYGLKQTZJDMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F15N2/c15-8(16,7-5-3-1-2-4-6(5)30-31-7)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h1-4H2,(H,30,31).
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,5,6,7-tetrahydro-1H-indazole?
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 490.21 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 10028515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).