4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine

C18H16F3NO — CID 122377015

IUPAC4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
SMILESCc1ccc(C2=Nc3ccccc3C(C)(CC(F)(F)F)O2)cc1
InChIInChI=1S/C18H16F3NO/c1-12-7-9-13(10-8-12)16-22-15-6-4-3-5-14(15)17(2,23-16)11-18(19,20)21/h3-10H,11H2,1-2H3
InChIKeyRGBXZNCFYVBZOO-UHFFFAOYSA-N
MW319.33 g/mol
LogP5.27
Rot. Bonds2

About 4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine

4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine (PubChem CID 122377015) has the molecular formula C18H16F3NO and a molecular weight of 319.33 g/mol. Its IUPAC name is 4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine.

Molecular Properties

Compound Name4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
PubChem CID122377015
Molecular FormulaC18H16F3NO
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
SMILESCc1ccc(C2=Nc3ccccc3C(C)(CC(F)(F)F)O2)cc1
InChIInChI=1S/C18H16F3NO/c1-12-7-9-13(10-8-12)16-22-15-6-4-3-5-14(15)17(2,23-16)11-18(19,20)21/h3-10H,11H2,1-2H3
InChIKeyRGBXZNCFYVBZOO-UHFFFAOYSA-N
XLogP5.27
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.33
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine?
The IUPAC name of 4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine (CID 122377015) is 4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine.
What is the SMILES notation for 4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine?
The canonical SMILES for 4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine is Cc1ccc(C2=Nc3ccccc3C(C)(CC(F)(F)F)O2)cc1.
What is the InChIKey of 4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine?
The InChIKey is RGBXZNCFYVBZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO/c1-12-7-9-13(10-8-12)16-22-15-6-4-3-5-14(15)17(2,23-16)11-18(19,20)21/h3-10H,11H2,1-2H3.
What are the key properties of 4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine?
4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine has a molecular weight of 319.33 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine is sourced from PubChem (CID 122377015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).