(3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium

C28H21BF12NO+ — CID 164667243

IUPAC(3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
SMILESCc1ccccc1B1OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2CCC[NH+]12
InChIInChI=1S/C28H20BF12NO/c1-15-5-2-3-6-22(15)29-42-8-4-7-23(42)24(43-29,16-9-18(25(30,31)32)13-19(10-16)26(33,34)35)17-11-20(27(36,37)38)14-21(12-17)28(39,40)41/h2-3,5-6,9-14,23H,4,7-8H2,1H3/p+1/t23-/m1/s1
InChIKeyQTJOFVSAZIANSB-HSZRJFAPSA-O
MW626.27 g/mol
LogP6.79
Rot. Bonds3

About (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium

(3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium (PubChem CID 164667243) has the molecular formula C28H21BF12NO+ and a molecular weight of 626.27 g/mol. Its IUPAC name is (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium.

Molecular Properties

Compound Name(3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
PubChem CID164667243
Molecular FormulaC28H21BF12NO+
Molecular Weight626.27 g/mol
Exact Mass626.15
IUPAC Name(3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
SMILESCc1ccccc1B1OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2CCC[NH+]12
InChIInChI=1S/C28H20BF12NO/c1-15-5-2-3-6-22(15)29-42-8-4-7-23(42)24(43-29,16-9-18(25(30,31)32)13-19(10-16)26(33,34)35)17-11-20(27(36,37)38)14-21(12-17)28(39,40)41/h2-3,5-6,9-14,23H,4,7-8H2,1H3/p+1/t23-/m1/s1
InChIKeyQTJOFVSAZIANSB-HSZRJFAPSA-O
XLogP6.79
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.27
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[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 (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium?
The IUPAC name of (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium (CID 164667243) is (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium.
What is the SMILES notation for (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium?
The canonical SMILES for (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium is Cc1ccccc1B1OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2CCC[NH+]12.
What is the InChIKey of (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium?
The InChIKey is QTJOFVSAZIANSB-HSZRJFAPSA-O. The full InChI is InChI=1S/C28H20BF12NO/c1-15-5-2-3-6-22(15)29-42-8-4-7-23(42)24(43-29,16-9-18(25(30,31)32)13-19(10-16)26(33,34)35)17-11-20(27(36,37)38)14-21(12-17)28(39,40)41/h2-3,5-6,9-14,23H,4,7-8H2,1H3/p+1/t23-/m1/s1.
What are the key properties of (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium?
(3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium has a molecular weight of 626.27 g/mol, XLogP of 6.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium is sourced from PubChem (CID 164667243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).