(2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide

C25H17BF15N — CID 139108647

IUPAC(2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC[C@@H]1CCC[C@H](C)[NH2+]1.Fc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18HBF15.C7H15N/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-6-4-3-5-7(2)8-6/h19H;6-8H,3-5H2,1-2H3/q-1;/p+1/t;6-,7+
InChIKeyMFDZTHJNBTVLGU-DAULDNKOSA-O
MW627.20 g/mol
LogP4.53
Rot. Bonds3

About (2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide

(2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139108647) has the molecular formula C25H17BF15N and a molecular weight of 627.20 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139108647
Molecular FormulaC25H17BF15N
Molecular Weight627.20 g/mol
Exact Mass627.12
IUPAC Name(2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC[C@@H]1CCC[C@H](C)[NH2+]1.Fc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18HBF15.C7H15N/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-6-4-3-5-7(2)8-6/h19H;6-8H,3-5H2,1-2H3/q-1;/p+1/t;6-,7+
InChIKeyMFDZTHJNBTVLGU-DAULDNKOSA-O
XLogP4.53
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.20
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of (2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139108647) is (2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for (2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for (2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide is C[C@@H]1CCC[C@H](C)[NH2+]1.Fc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of (2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is MFDZTHJNBTVLGU-DAULDNKOSA-O. The full InChI is InChI=1S/C18HBF15.C7H15N/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-6-4-3-5-7(2)8-6/h19H;6-8H,3-5H2,1-2H3/q-1;/p+1/t;6-,7+.
What are the key properties of (2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
(2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 627.20 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethylpiperidin-1-ium;tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139108647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).