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

C22H16F3NO — CID 139192180

IUPAC(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
SMILESFC(F)(F)C[C@@]1(c2ccccc2)OC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C22H16F3NO/c23-22(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/h1-14H,15H2/t21-/m0/s1
InChIKeyOXMYQCBTXQBBFG-NRFANRHFSA-N
MW367.37 g/mol
LogP5.99
Rot. Bonds3

About (4S)-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 139192180) has the molecular formula C22H16F3NO and a molecular weight of 367.37 g/mol. Its IUPAC name is (4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine.

Molecular Properties

Compound Name(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
PubChem CID139192180
Molecular FormulaC22H16F3NO
Molecular Weight367.37 g/mol
Exact Mass367.12
IUPAC Name(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
SMILESFC(F)(F)C[C@@]1(c2ccccc2)OC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C22H16F3NO/c23-22(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/h1-14H,15H2/t21-/m0/s1
InChIKeyOXMYQCBTXQBBFG-NRFANRHFSA-N
XLogP5.99
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.37
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine?
The IUPAC name of (4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine (CID 139192180) is (4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine.
What is the SMILES notation for (4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine?
The canonical SMILES for (4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine is FC(F)(F)C[C@@]1(c2ccccc2)OC(c2ccccc2)=Nc2ccccc21.
What is the InChIKey of (4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine?
The InChIKey is OXMYQCBTXQBBFG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H16F3NO/c23-22(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/h1-14H,15H2/t21-/m0/s1.
What are the key properties of (4S)-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 367.37 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine is sourced from PubChem (CID 139192180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).