[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-diphenylphosphane

C29H23F3NOP — CID 134957965

IUPAC[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-diphenylphosphane
SMILESFC(F)(F)c1ccc(P(c2ccccc2)c2ccccc2)c(C2=N[C@@H](Cc3ccccc3)CO2)c1
InChIInChI=1S/C29H23F3NOP/c30-29(31,32)22-16-17-27(35(24-12-6-2-7-13-24)25-14-8-3-9-15-25)26(19-22)28-33-23(20-34-28)18-21-10-4-1-5-11-21/h1-17,19,23H,18,20H2/t23-/m0/s1
InChIKeyXYQVUIQHVMNEHZ-QHCPKHFHSA-N
MW489.48 g/mol
LogP5.85
Rot. Bonds6

About [2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-diphenylphosphane

[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-diphenylphosphane (PubChem CID 134957965) has the molecular formula C29H23F3NOP and a molecular weight of 489.48 g/mol. Its IUPAC name is [2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-diphenylphosphane
PubChem CID134957965
Molecular FormulaC29H23F3NOP
Molecular Weight489.48 g/mol
Exact Mass489.15
IUPAC Name[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-diphenylphosphane
SMILESFC(F)(F)c1ccc(P(c2ccccc2)c2ccccc2)c(C2=N[C@@H](Cc3ccccc3)CO2)c1
InChIInChI=1S/C29H23F3NOP/c30-29(31,32)22-16-17-27(35(24-12-6-2-7-13-24)25-14-8-3-9-15-25)26(19-22)28-33-23(20-34-28)18-21-10-4-1-5-11-21/h1-17,19,23H,18,20H2/t23-/m0/s1
InChIKeyXYQVUIQHVMNEHZ-QHCPKHFHSA-N
XLogP5.85
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-(2-(Diphenylphosphanyl)phenyl)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazole
CID 2734144
(S)-t-BuPHOX
CID 9937955
(4S)-4-benzyl-2-(3-methylphenyl)-4,5-dihydro-1,3-oxazole
CID 17756895
(4S)-2-(2-(Diphenylphosphino)phenyl)-4-isopropyl-1,3-oxazoline
CID 9807779
(4R)-2-[2-[Bis[4-(trifluoromethyl)phenyl]phosphino]-5-(trifluoromethyl)phenyl]-4-(1,1-dimethylethyl)-4,5-dihydrooxazole
CID 24778094
(S)-2-(2-(bis(4-(Trifluoromethyl)phenyl)phosphino)-5-(trifluoromethyl)phenyl)-4-(tert-butyl)-4,5-dihydrooxazole
CID 44543553
Iqagkpdfdjlird-uhfffaoysa-
CID 3732905
diphenyl-[2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phosphane
CID 9841764
(S)-2-[2-[Bis(2-tolyl)phosphino]phenyl]-4-tert-butyl-2-oxazoline
CID 10975373
[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane
CID 11081765
CID 24772875
CID 24772875
(4R,5R)-2-(4-fluorophenyl)-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 44550907

Frequently Asked Questions

What is the IUPAC name of [2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-diphenylphosphane?
The IUPAC name of [2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-diphenylphosphane (CID 134957965) is [2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-diphenylphosphane.
What is the SMILES notation for [2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-diphenylphosphane?
The canonical SMILES for [2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-diphenylphosphane is FC(F)(F)c1ccc(P(c2ccccc2)c2ccccc2)c(C2=N[C@@H](Cc3ccccc3)CO2)c1.
What is the InChIKey of [2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-diphenylphosphane?
The InChIKey is XYQVUIQHVMNEHZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H23F3NOP/c30-29(31,32)22-16-17-27(35(24-12-6-2-7-13-24)25-14-8-3-9-15-25)26(19-22)28-33-23(20-34-28)18-21-10-4-1-5-11-21/h1-17,19,23H,18,20H2/t23-/m0/s1.
What are the key properties of [2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-diphenylphosphane?
[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-diphenylphosphane has a molecular weight of 489.48 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)phenyl]-diphenylphosphane is sourced from PubChem (CID 134957965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).