1-N,1-N,2-N,2-N,3-N,3-N,4-N,4-N,5-N,5-N,7-N,7-N-dodecafluorocubane-1,2,3,4,5,7-hexamine

C8H2F12N6 — CID 102216198

IUPAC1-N,1-N,2-N,2-N,3-N,3-N,4-N,4-N,5-N,5-N,7-N,7-N-dodecafluorocubane-1,2,3,4,5,7-hexamine
SMILESFN(F)C12C3C4(N(F)F)C1C1(N(F)F)C2(N(F)F)C3(N(F)F)C41N(F)F
InChIInChI=1S/C8H2F12N6/c9-21(10)3-1-4(22(11)12)2(3)6(24(15)16)7(3,25(17)18)5(1,23(13)14)8(4,6)26(19)20/h1-2H
InChIKeyGIVCHVZVPASUPD-UHFFFAOYSA-N
MW410.12 g/mol
LogP2.15
Rot. Bonds6

About 1-N,1-N,2-N,2-N,3-N,3-N,4-N,4-N,5-N,5-N,7-N,7-N-dodecafluorocubane-1,2,3,4,5,7-hexamine

1-N,1-N,2-N,2-N,3-N,3-N,4-N,4-N,5-N,5-N,7-N,7-N-dodecafluorocubane-1,2,3,4,5,7-hexamine (PubChem CID 102216198) has the molecular formula C8H2F12N6 and a molecular weight of 410.12 g/mol. Its IUPAC name is 1-N,1-N,2-N,2-N,3-N,3-N,4-N,4-N,5-N,5-N,7-N,7-N-dodecafluorocubane-1,2,3,4,5,7-hexamine.

Molecular Properties

Compound Name1-N,1-N,2-N,2-N,3-N,3-N,4-N,4-N,5-N,5-N,7-N,7-N-dodecafluorocubane-1,2,3,4,5,7-hexamine
PubChem CID102216198
Molecular FormulaC8H2F12N6
Molecular Weight410.12 g/mol
Exact Mass410.01
IUPAC Name1-N,1-N,2-N,2-N,3-N,3-N,4-N,4-N,5-N,5-N,7-N,7-N-dodecafluorocubane-1,2,3,4,5,7-hexamine
SMILESFN(F)C12C3C4(N(F)F)C1C1(N(F)F)C2(N(F)F)C3(N(F)F)C41N(F)F
InChIInChI=1S/C8H2F12N6/c9-21(10)3-1-4(22(11)12)2(3)6(24(15)16)7(3,25(17)18)5(1,23(13)14)8(4,6)26(19)20/h1-2H
InChIKeyGIVCHVZVPASUPD-UHFFFAOYSA-N
XLogP2.15
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.12
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-N,1-N,2-N,2-N,3-N,3-N,4-N,4-N,5-N,5-N,7-N,7-N-dodecafluorocubane-1,2,3,4,5,7-hexamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,2-N,2-N,3-N,3-N,4-N,4-N,5-N,5-N,7-N,7-N-dodecafluorocubane-1,2,3,4,5,7-hexamine?
The IUPAC name of 1-N,1-N,2-N,2-N,3-N,3-N,4-N,4-N,5-N,5-N,7-N,7-N-dodecafluorocubane-1,2,3,4,5,7-hexamine (CID 102216198) is 1-N,1-N,2-N,2-N,3-N,3-N,4-N,4-N,5-N,5-N,7-N,7-N-dodecafluorocubane-1,2,3,4,5,7-hexamine.
What is the SMILES notation for 1-N,1-N,2-N,2-N,3-N,3-N,4-N,4-N,5-N,5-N,7-N,7-N-dodecafluorocubane-1,2,3,4,5,7-hexamine?
The canonical SMILES for 1-N,1-N,2-N,2-N,3-N,3-N,4-N,4-N,5-N,5-N,7-N,7-N-dodecafluorocubane-1,2,3,4,5,7-hexamine is FN(F)C12C3C4(N(F)F)C1C1(N(F)F)C2(N(F)F)C3(N(F)F)C41N(F)F.
What is the InChIKey of 1-N,1-N,2-N,2-N,3-N,3-N,4-N,4-N,5-N,5-N,7-N,7-N-dodecafluorocubane-1,2,3,4,5,7-hexamine?
The InChIKey is GIVCHVZVPASUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F12N6/c9-21(10)3-1-4(22(11)12)2(3)6(24(15)16)7(3,25(17)18)5(1,23(13)14)8(4,6)26(19)20/h1-2H.
What are the key properties of 1-N,1-N,2-N,2-N,3-N,3-N,4-N,4-N,5-N,5-N,7-N,7-N-dodecafluorocubane-1,2,3,4,5,7-hexamine?
1-N,1-N,2-N,2-N,3-N,3-N,4-N,4-N,5-N,5-N,7-N,7-N-dodecafluorocubane-1,2,3,4,5,7-hexamine has a molecular weight of 410.12 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,2-N,2-N,3-N,3-N,4-N,4-N,5-N,5-N,7-N,7-N-dodecafluorocubane-1,2,3,4,5,7-hexamine is sourced from PubChem (CID 102216198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).