(3aS)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide

C26H21BClF9N2O5S2 — CID 164672627

IUPAC(3aS)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
SMILESFC(F)(F)c1cc(Cl)ccc1B1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCC[NH+]12.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H20BClF3NO.C2F6NO4S2/c26-19-13-14-21(20(16-19)24(27,28)29)25-30-15-7-12-22(30)23(31-25,17-8-3-1-4-9-17)18-10-5-2-6-11-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-6,8-11,13-14,16,22H,7,12,15H2;/q;-1/p+1/t22-;/m0./s1
InChIKeyMRBNSYHXHZSGST-FTBISJDPSA-O
MW722.84 g/mol
LogP5.13
Rot. Bonds5

About (3aS)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide

(3aS)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide (PubChem CID 164672627) has the molecular formula C26H21BClF9N2O5S2 and a molecular weight of 722.84 g/mol. Its IUPAC name is (3aS)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name(3aS)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
PubChem CID164672627
Molecular FormulaC26H21BClF9N2O5S2
Molecular Weight722.84 g/mol
Exact Mass722.05
IUPAC Name(3aS)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
SMILESFC(F)(F)c1cc(Cl)ccc1B1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCC[NH+]12.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H20BClF3NO.C2F6NO4S2/c26-19-13-14-21(20(16-19)24(27,28)29)25-30-15-7-12-22(30)23(31-25,17-8-3-1-4-9-17)18-10-5-2-6-11-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-6,8-11,13-14,16,22H,7,12,15H2;/q;-1/p+1/t22-;/m0./s1
InChIKeyMRBNSYHXHZSGST-FTBISJDPSA-O
XLogP5.13
TPSA96.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.84
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 162405670
(3aS)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 164672628
(3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 164673032
(3aS)-3,3-bis(2,3-dimethylphenyl)-1-phenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 176428959
(3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 11204434
(3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 11331295
(3aR)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 11505542

Frequently Asked Questions

What is the IUPAC name of (3aS)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide?
The IUPAC name of (3aS)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide (CID 164672627) is (3aS)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for (3aS)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide?
The canonical SMILES for (3aS)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide is FC(F)(F)c1cc(Cl)ccc1B1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCC[NH+]12.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3aS)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide?
The InChIKey is MRBNSYHXHZSGST-FTBISJDPSA-O. The full InChI is InChI=1S/C24H20BClF3NO.C2F6NO4S2/c26-19-13-14-21(20(16-19)24(27,28)29)25-30-15-7-12-22(30)23(31-25,17-8-3-1-4-9-17)18-10-5-2-6-11-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-6,8-11,13-14,16,22H,7,12,15H2;/q;-1/p+1/t22-;/m0./s1.
What are the key properties of (3aS)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide?
(3aS)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide has a molecular weight of 722.84 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 164672627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).