(4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine

C44H32F6N2O2 — CID 139192178

IUPAC(4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
SMILESFC(F)(F)C[C@@]1(c2ccccc2)OC(c2ccccc2)=Nc2ccccc21.FC(F)(F)C[C@]1(c2ccccc2)OC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/2C22H16F3NO/c2*23-22(24,25)15-21(17-11-5-2-6-12-17)18-13-7-8-14-19(18)26-20(27-21)16-9-3-1-4-10-16/h2*1-14H,15H2/t2*21-/m10/s1
InChIKeyXXDLNEKFLULLFG-FUAXNEBDSA-N
MW734.74 g/mol
LogP11.98
Rot. Bonds6

About (4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine

(4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine (PubChem CID 139192178) has the molecular formula C44H32F6N2O2 and a molecular weight of 734.74 g/mol. Its IUPAC name is (4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine.

Molecular Properties

Compound Name(4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
PubChem CID139192178
Molecular FormulaC44H32F6N2O2
Molecular Weight734.74 g/mol
Exact Mass734.24
IUPAC Name(4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
SMILESFC(F)(F)C[C@@]1(c2ccccc2)OC(c2ccccc2)=Nc2ccccc21.FC(F)(F)C[C@]1(c2ccccc2)OC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/2C22H16F3NO/c2*23-22(24,25)15-21(17-11-5-2-6-12-17)18-13-7-8-14-19(18)26-20(27-21)16-9-3-1-4-10-16/h2*1-14H,15H2/t2*21-/m10/s1
InChIKeyXXDLNEKFLULLFG-FUAXNEBDSA-N
XLogP11.98
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.74
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine?
The IUPAC name of (4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine (CID 139192178) is (4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine.
What is the SMILES notation for (4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine?
The canonical SMILES for (4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine is FC(F)(F)C[C@@]1(c2ccccc2)OC(c2ccccc2)=Nc2ccccc21.FC(F)(F)C[C@]1(c2ccccc2)OC(c2ccccc2)=Nc2ccccc21.
What is the InChIKey of (4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine?
The InChIKey is XXDLNEKFLULLFG-FUAXNEBDSA-N. The full InChI is InChI=1S/2C22H16F3NO/c2*23-22(24,25)15-21(17-11-5-2-6-12-17)18-13-7-8-14-19(18)26-20(27-21)16-9-3-1-4-10-16/h2*1-14H,15H2/t2*21-/m10/s1.
What are the key properties of (4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine?
(4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine has a molecular weight of 734.74 g/mol, XLogP of 11.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine is sourced from PubChem (CID 139192178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).