3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4,5-dimethyl-1H-1,2,4-triazol-4-ium tetrafluoroborate

C12H7BF21N3 — CID 87309263

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4,5-dimethyl-1H-1,2,4-triazol-4-ium tetrafluoroborate
SMILESCc1[nH]nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[n+]1C.F[B-](F)(F)F
InChIInChI=1S/C12H6F17N3.BF4/c1-3-30-31-4(32(3)2)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29;2-1(3,4)5/h1-2H3;/q;-1/p+1
InChIKeyINPKHWLTCSJXNO-UHFFFAOYSA-O
MW602.98 g/mol
LogP6.31
Rot. Bonds7

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4,5-dimethyl-1H-1,2,4-triazol-4-ium tetrafluoroborate

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4,5-dimethyl-1H-1,2,4-triazol-4-ium tetrafluoroborate (PubChem CID 87309263) has the molecular formula C12H7BF21N3 and a molecular weight of 602.98 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4,5-dimethyl-1H-1,2,4-triazol-4-ium tetrafluoroborate.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4,5-dimethyl-1H-1,2,4-triazol-4-ium tetrafluoroborate
PubChem CID87309263
Molecular FormulaC12H7BF21N3
Molecular Weight602.98 g/mol
Exact Mass603.04
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4,5-dimethyl-1H-1,2,4-triazol-4-ium tetrafluoroborate
SMILESCc1[nH]nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[n+]1C.F[B-](F)(F)F
InChIInChI=1S/C12H6F17N3.BF4/c1-3-30-31-4(32(3)2)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29;2-1(3,4)5/h1-2H3;/q;-1/p+1
InChIKeyINPKHWLTCSJXNO-UHFFFAOYSA-O
XLogP6.31
TPSA32.56 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.98
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4,5-dimethyl-1H-1,2,4-triazol-4-ium tetrafluoroborate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4,5-dimethyl-1H-1,2,4-triazol-4-ium tetrafluoroborate?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4,5-dimethyl-1H-1,2,4-triazol-4-ium tetrafluoroborate (CID 87309263) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4,5-dimethyl-1H-1,2,4-triazol-4-ium tetrafluoroborate.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4,5-dimethyl-1H-1,2,4-triazol-4-ium tetrafluoroborate?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4,5-dimethyl-1H-1,2,4-triazol-4-ium tetrafluoroborate is Cc1[nH]nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[n+]1C.F[B-](F)(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4,5-dimethyl-1H-1,2,4-triazol-4-ium tetrafluoroborate?
The InChIKey is INPKHWLTCSJXNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H6F17N3.BF4/c1-3-30-31-4(32(3)2)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29;2-1(3,4)5/h1-2H3;/q;-1/p+1.
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4,5-dimethyl-1H-1,2,4-triazol-4-ium tetrafluoroborate?
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4,5-dimethyl-1H-1,2,4-triazol-4-ium tetrafluoroborate has a molecular weight of 602.98 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4,5-dimethyl-1H-1,2,4-triazol-4-ium tetrafluoroborate is sourced from PubChem (CID 87309263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).