[(4S,5R)-3,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidin-2-ium-2-yl]boranuide

C17H20BF3NOP — CID 139066413

IUPAC[(4S,5R)-3,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidin-2-ium-2-yl]boranuide
SMILES[BH3-][P+]1(c2ccc(C(F)(F)F)cc2)O[C@H](c2ccccc2)[C@H](C)N1C
InChIInChI=1S/C17H20BF3NOP/c1-12-16(13-6-4-3-5-7-13)23-24(18,22(12)2)15-10-8-14(9-11-15)17(19,20)21/h3-12,16H,1-2,18H3/t12-,16-,24?/m0/s1
InChIKeyLNCWEGOQCICCQE-IGBIWHMQSA-N
MW353.13 g/mol
LogP3.55
Rot. Bonds2

About [(4S,5R)-3,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidin-2-ium-2-yl]boranuide

[(4S,5R)-3,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidin-2-ium-2-yl]boranuide (PubChem CID 139066413) has the molecular formula C17H20BF3NOP and a molecular weight of 353.13 g/mol. Its IUPAC name is [(4S,5R)-3,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidin-2-ium-2-yl]boranuide.

Molecular Properties

Compound Name[(4S,5R)-3,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidin-2-ium-2-yl]boranuide
PubChem CID139066413
Molecular FormulaC17H20BF3NOP
Molecular Weight353.13 g/mol
Exact Mass353.13
IUPAC Name[(4S,5R)-3,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidin-2-ium-2-yl]boranuide
SMILES[BH3-][P+]1(c2ccc(C(F)(F)F)cc2)O[C@H](c2ccccc2)[C@H](C)N1C
InChIInChI=1S/C17H20BF3NOP/c1-12-16(13-6-4-3-5-7-13)23-24(18,22(12)2)15-10-8-14(9-11-15)17(19,20)21/h3-12,16H,1-2,18H3/t12-,16-,24?/m0/s1
InChIKeyLNCWEGOQCICCQE-IGBIWHMQSA-N
XLogP3.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-3,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidin-2-ium-2-yl]boranuide?
The IUPAC name of [(4S,5R)-3,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidin-2-ium-2-yl]boranuide (CID 139066413) is [(4S,5R)-3,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidin-2-ium-2-yl]boranuide.
What is the SMILES notation for [(4S,5R)-3,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidin-2-ium-2-yl]boranuide?
The canonical SMILES for [(4S,5R)-3,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidin-2-ium-2-yl]boranuide is [BH3-][P+]1(c2ccc(C(F)(F)F)cc2)O[C@H](c2ccccc2)[C@H](C)N1C.
What is the InChIKey of [(4S,5R)-3,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidin-2-ium-2-yl]boranuide?
The InChIKey is LNCWEGOQCICCQE-IGBIWHMQSA-N. The full InChI is InChI=1S/C17H20BF3NOP/c1-12-16(13-6-4-3-5-7-13)23-24(18,22(12)2)15-10-8-14(9-11-15)17(19,20)21/h3-12,16H,1-2,18H3/t12-,16-,24?/m0/s1.
What are the key properties of [(4S,5R)-3,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidin-2-ium-2-yl]boranuide?
[(4S,5R)-3,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidin-2-ium-2-yl]boranuide has a molecular weight of 353.13 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-3,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-oxazaphospholidin-2-ium-2-yl]boranuide is sourced from PubChem (CID 139066413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).