[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane

C26H22F6NOP — CID 11081765

IUPAC[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane
SMILESCC(C)[C@H]1COC(c2ccccc2P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C26H22F6NOP/c1-16(2)22-15-34-24(33-22)21-5-3-4-6-23(21)35(19-11-7-17(8-12-19)25(27,28)29)20-13-9-18(10-14-20)26(30,31)32/h3-14,16,22H,15H2,1-2H3/t22-/m1/s1
InChIKeyFQLXXNARSMBTIN-JOCHJYFZSA-N
MW509.43 g/mol
LogP6.28
Rot. Bonds5

About [2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane

[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane (PubChem CID 11081765) has the molecular formula C26H22F6NOP and a molecular weight of 509.43 g/mol. Its IUPAC name is [2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane.

Molecular Properties

Compound Name[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane
PubChem CID11081765
Molecular FormulaC26H22F6NOP
Molecular Weight509.43 g/mol
Exact Mass509.13
IUPAC Name[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane
SMILESCC(C)[C@H]1COC(c2ccccc2P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C26H22F6NOP/c1-16(2)22-15-34-24(33-22)21-5-3-4-6-23(21)35(19-11-7-17(8-12-19)25(27,28)29)20-13-9-18(10-14-20)26(30,31)32/h3-14,16,22H,15H2,1-2H3/t22-/m1/s1
InChIKeyFQLXXNARSMBTIN-JOCHJYFZSA-N
XLogP6.28
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 56.28
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)-2-(2-(Diphenylphosphanyl)phenyl)-5,5-dimethyl-4-(propan-2-yl)-4,5-dihydro-1,3-oxazole
CID 71310816
(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
diphenyl-[2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phosphane
CID 9841764
(S)-4-isopropyl-2-phenyloxazoline
CID 10947327
(S)-2-[2-[Bis(2-tolyl)phosphino]phenyl]-4-tert-butyl-2-oxazoline
CID 10975373
4-Isopropyl-2-phenyl-4,5-dihydrooxazole
CID 21626139
4-[(E)-3-fluorohexadec-1-enyl]-2-phenyl-4,5-dihydro-1,3-oxazole
CID 14753851
(4S)-2-(2-fluorophenyl)-4-methyl-4,5-dihydro-1,3-oxazole
CID 15643582

Frequently Asked Questions

What is the IUPAC name of [2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane?
The IUPAC name of [2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane (CID 11081765) is [2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane.
What is the SMILES notation for [2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane?
The canonical SMILES for [2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane is CC(C)[C@H]1COC(c2ccccc2P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of [2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane?
The InChIKey is FQLXXNARSMBTIN-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H22F6NOP/c1-16(2)22-15-34-24(33-22)21-5-3-4-6-23(21)35(19-11-7-17(8-12-19)25(27,28)29)20-13-9-18(10-14-20)26(30,31)32/h3-14,16,22H,15H2,1-2H3/t22-/m1/s1.
What are the key properties of [2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane?
[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane has a molecular weight of 509.43 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane is sourced from PubChem (CID 11081765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).