(3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

C24H21BF3NO — CID 14814045

IUPAC(3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESFC(F)(F)c1ccc(B2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN23)cc1
InChIInChI=1S/C24H21BF3NO/c26-24(27,28)20-13-15-21(16-14-20)25-29-17-7-12-22(29)23(30-25,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-16,22H,7,12,17H2/t22-/m0/s1
InChIKeyYDCRPFGCHZLDNG-QFIPXVFZSA-N
MW407.24 g/mol
LogP4.84
Rot. Bonds3

About (3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

(3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (PubChem CID 14814045) has the molecular formula C24H21BF3NO and a molecular weight of 407.24 g/mol. Its IUPAC name is (3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.

Molecular Properties

Compound Name(3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
PubChem CID14814045
Molecular FormulaC24H21BF3NO
Molecular Weight407.24 g/mol
Exact Mass407.17
IUPAC Name(3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESFC(F)(F)c1ccc(B2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN23)cc1
InChIInChI=1S/C24H21BF3NO/c26-24(27,28)20-13-15-21(16-14-20)25-29-17-7-12-22(29)23(30-25,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-16,22H,7,12,17H2/t22-/m0/s1
InChIKeyYDCRPFGCHZLDNG-QFIPXVFZSA-N
XLogP4.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 11246432
(3aS)-1-(2,6-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 101174986
1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 102449075
2,4-diphenyl-6-[4-(trifluoromethyl)phenyl]-1,3,5,2,4,6-trioxatriborinane
CID 20654598
4-[4-(trifluoromethyl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline
CID 155665749
1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde
CID 174630006
ethane;methylcyclopentane;trifluoromethylbenzene
CID 143867816
1-(2,2-diphenylcyclopropyl)-4-(trifluoromethyl)benzene
CID 11473198
(3aS)-1-[4-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]butoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 102253993
CID 174164192
CID 174164192
(3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole
CID 101258147
1-[bromo(diphenyl)methyl]-4-(trifluoromethyl)benzene
CID 154308793

Frequently Asked Questions

What is the IUPAC name of (3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The IUPAC name of (3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (CID 14814045) is (3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.
What is the SMILES notation for (3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The canonical SMILES for (3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is FC(F)(F)c1ccc(B2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN23)cc1.
What is the InChIKey of (3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The InChIKey is YDCRPFGCHZLDNG-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21BF3NO/c26-24(27,28)20-13-15-21(16-14-20)25-29-17-7-12-22(29)23(30-25,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-16,22H,7,12,17H2/t22-/m0/s1.
What are the key properties of (3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
(3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole has a molecular weight of 407.24 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is sourced from PubChem (CID 14814045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).