(3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium

C23H19BF4NO+ — CID 155937309

IUPAC(3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
SMILESFc1ccc(F)c(B2OC(c3ccccc3)(c3ccccc3)[C@@H]3CC(F)(F)C[NH+]23)c1
InChIInChI=1S/C23H18BF4NO/c25-18-11-12-20(26)19(13-18)24-29-15-22(27,28)14-21(29)23(30-24,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,21H,14-15H2/p+1/t21-/m0/s1
InChIKeyLVQWXLVHNQQBKN-NRFANRHFSA-O
MW412.22 g/mol
LogP2.93
Rot. Bonds3

About (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium

(3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium (PubChem CID 155937309) has the molecular formula C23H19BF4NO+ and a molecular weight of 412.22 g/mol. Its IUPAC name is (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium.

Molecular Properties

Compound Name(3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
PubChem CID155937309
Molecular FormulaC23H19BF4NO+
Molecular Weight412.22 g/mol
Exact Mass412.15
IUPAC Name(3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
SMILESFc1ccc(F)c(B2OC(c3ccccc3)(c3ccccc3)[C@@H]3CC(F)(F)C[NH+]23)c1
InChIInChI=1S/C23H18BF4NO/c25-18-11-12-20(26)19(13-18)24-29-15-22(27,28)14-21(29)23(30-24,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,21H,14-15H2/p+1/t21-/m0/s1
InChIKeyLVQWXLVHNQQBKN-NRFANRHFSA-O
XLogP2.93
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.22
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium with MolForge

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Related Compounds

(3aS)-1-methyl-3,3-diphenyl-hexahydropyrrolo(1,2-c)(1,3,2)oxazaborole
CID 2734713
(R)-2-Methyl-CBS-oxazaborolidine
CID 9838490
(R)-Tetrahydro-1,3,3-triphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxaborole
CID 9997300
(R)-(+)-o-Tolyl-CBS-oxazaborolidine solution
CID 11505543
1-Methyl-3,3-diphenyltetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaborole
CID 551090
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 11388377
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate
CID 11753296
(3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate
CID 56651396
1,3,3-Tri-phenyltetrahydro-3h-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium trifluoromethanesulfonate
CID 129740174
(3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane
CID 134846544
(3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane
CID 134846589
(3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 134991561

Frequently Asked Questions

What is the IUPAC name of (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium?
The IUPAC name of (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium (CID 155937309) is (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium.
What is the SMILES notation for (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium?
The canonical SMILES for (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium is Fc1ccc(F)c(B2OC(c3ccccc3)(c3ccccc3)[C@@H]3CC(F)(F)C[NH+]23)c1.
What is the InChIKey of (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium?
The InChIKey is LVQWXLVHNQQBKN-NRFANRHFSA-O. The full InChI is InChI=1S/C23H18BF4NO/c25-18-11-12-20(26)19(13-18)24-29-15-22(27,28)14-21(29)23(30-24,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,21H,14-15H2/p+1/t21-/m0/s1.
What are the key properties of (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium?
(3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium has a molecular weight of 412.22 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium is sourced from PubChem (CID 155937309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).