[3,5-bis(trifluoromethyl)phenoxy]boronic acid;[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane

C33H31BF6NO4P — CID 157262320

IUPAC[3,5-bis(trifluoromethyl)phenoxy]boronic acid;[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
SMILESCC(C)(C)[C@H]1COC(c2ccccc2P(c2ccccc2)c2ccccc2)=N1.OB(O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26NOP.C8H5BF6O3/c1-25(2,3)23-18-27-24(26-23)21-16-10-11-17-22(21)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h4-17,23H,18H2,1-3H3;1-3,16-17H/t23-;/m1./s1
InChIKeyAXPHTPQZXLXRMG-GNAFDRTKSA-N
MW661.39 g/mol
LogP6.71
Rot. Bonds6

About [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane

[3,5-bis(trifluoromethyl)phenoxy]boronic acid;[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane (PubChem CID 157262320) has the molecular formula C33H31BF6NO4P and a molecular weight of 661.39 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenoxy]boronic acid;[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
PubChem CID157262320
Molecular FormulaC33H31BF6NO4P
Molecular Weight661.39 g/mol
Exact Mass661.20
IUPAC Name[3,5-bis(trifluoromethyl)phenoxy]boronic acid;[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
SMILESCC(C)(C)[C@H]1COC(c2ccccc2P(c2ccccc2)c2ccccc2)=N1.OB(O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26NOP.C8H5BF6O3/c1-25(2,3)23-18-27-24(26-23)21-16-10-11-17-22(21)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h4-17,23H,18H2,1-3H3;1-3,16-17H/t23-;/m1./s1
InChIKeyAXPHTPQZXLXRMG-GNAFDRTKSA-N
XLogP6.71
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.39
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane
CID 176507761
[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-methoxyphenyl]-bis[4-(trifluoromethyl)phenyl]phosphane
CID 16726702
[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphane
CID 165095216
[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)phosphane
CID 53380990
[3,5-bis(trifluoromethyl)phenyl]-(2-phenylphenyl)-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane
CID 177406595
[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chlorophenyl]-diphenylphosphane
CID 155290114
[(3R)-4'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4-yl]-diphenylphosphane
CID 156656687
(4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 139264038
(1R)-1-[(4R)-2-(2-diphenylphosphanylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]ethanol
CID 11494541
(4S)-4-tert-butyl-2-(2-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 71232307
2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 53421125
[2-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-diphenylphosphane
CID 59863248

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
The IUPAC name of [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane (CID 157262320) is [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane is CC(C)(C)[C@H]1COC(c2ccccc2P(c2ccccc2)c2ccccc2)=N1.OB(O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
The InChIKey is AXPHTPQZXLXRMG-GNAFDRTKSA-N. The full InChI is InChI=1S/C25H26NOP.C8H5BF6O3/c1-25(2,3)23-18-27-24(26-23)21-16-10-11-17-22(21)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h4-17,23H,18H2,1-3H3;1-3,16-17H/t23-;/m1./s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
[3,5-bis(trifluoromethyl)phenoxy]boronic acid;[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane has a molecular weight of 661.39 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane is sourced from PubChem (CID 157262320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).