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

C28H20F12NOP — CID 73093572

IUPACbis[3,5-bis(trifluoromethyl)phenyl]-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phosphane
SMILESCC(C)C1COC(c2ccccc2P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N1
InChIInChI=1S/C28H20F12NOP/c1-14(2)22-13-42-24(41-22)21-5-3-4-6-23(21)43(19-9-15(25(29,30)31)7-16(10-19)26(32,33)34)20-11-17(27(35,36)37)8-18(12-20)28(38,39)40/h3-12,14,22H,13H2,1-2H3
InChIKeyVHJNWRXTQCCFOR-UHFFFAOYSA-N
MW645.42 g/mol
LogP8.32
Rot. Bonds5

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

bis[3,5-bis(trifluoromethyl)phenyl]-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phosphane (PubChem CID 73093572) has the molecular formula C28H20F12NOP and a molecular weight of 645.42 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)phenyl]-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phosphane.

Molecular Properties

Compound Namebis[3,5-bis(trifluoromethyl)phenyl]-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phosphane
PubChem CID73093572
Molecular FormulaC28H20F12NOP
Molecular Weight645.42 g/mol
Exact Mass645.11
IUPAC Namebis[3,5-bis(trifluoromethyl)phenyl]-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phosphane
SMILESCC(C)C1COC(c2ccccc2P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N1
InChIInChI=1S/C28H20F12NOP/c1-14(2)22-13-42-24(41-22)21-5-3-4-6-23(21)43(19-9-15(25(29,30)31)7-16(10-19)26(32,33)34)20-11-17(27(35,36)37)8-18(12-20)28(38,39)40/h3-12,14,22H,13H2,1-2H3
InChIKeyVHJNWRXTQCCFOR-UHFFFAOYSA-N
XLogP8.32
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.42
LogP ≤ 58.32
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

4,5-Dihydro-2-[3-(trifluoromethyl)phenyl]-oxazole
CID 67984069
4-Isopropyl-2-(1-naphthyl)-2-oxazoline
CID 9547837
(4S)-2-(3-methylphenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-oxazole
CID 17756809
(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)-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
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

Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phosphane?
The IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phosphane (CID 73093572) is bis[3,5-bis(trifluoromethyl)phenyl]-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phosphane.
What is the SMILES notation for bis[3,5-bis(trifluoromethyl)phenyl]-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phosphane?
The canonical SMILES for bis[3,5-bis(trifluoromethyl)phenyl]-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phosphane is CC(C)C1COC(c2ccccc2P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=N1.
What is the InChIKey of bis[3,5-bis(trifluoromethyl)phenyl]-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phosphane?
The InChIKey is VHJNWRXTQCCFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F12NOP/c1-14(2)22-13-42-24(41-22)21-5-3-4-6-23(21)43(19-9-15(25(29,30)31)7-16(10-19)26(32,33)34)20-11-17(27(35,36)37)8-18(12-20)28(38,39)40/h3-12,14,22H,13H2,1-2H3.
What are the key properties of bis[3,5-bis(trifluoromethyl)phenyl]-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phosphane?
bis[3,5-bis(trifluoromethyl)phenyl]-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phosphane has a molecular weight of 645.42 g/mol, XLogP of 8.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(trifluoromethyl)phenyl]-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phosphane is sourced from PubChem (CID 73093572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).