2,6-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one

C18H16F3NO2 — CID 3227572

IUPAC2,6-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(Cc1cccc(C(F)(F)F)c1)C(=O)C(C)O2
InChIInChI=1S/C18H16F3NO2/c1-11-6-7-16-15(8-11)22(17(23)12(2)24-16)10-13-4-3-5-14(9-13)18(19,20)21/h3-9,12H,10H2,1-2H3
InChIKeyYGUKOTNNCWZZHS-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.33
Rot. Bonds2

About 2,6-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one

2,6-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one (PubChem CID 3227572) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 2,6-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,6-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one
PubChem CID3227572
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name2,6-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(Cc1cccc(C(F)(F)F)c1)C(=O)C(C)O2
InChIInChI=1S/C18H16F3NO2/c1-11-6-7-16-15(8-11)22(17(23)12(2)24-16)10-13-4-3-5-14(9-13)18(19,20)21/h3-9,12H,10H2,1-2H3
InChIKeyYGUKOTNNCWZZHS-UHFFFAOYSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2,6-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one (CID 3227572) is 2,6-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,6-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2,6-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(Cc1cccc(C(F)(F)F)c1)C(=O)C(C)O2.
What is the InChIKey of 2,6-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is YGUKOTNNCWZZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c1-11-6-7-16-15(8-11)22(17(23)12(2)24-16)10-13-4-3-5-14(9-13)18(19,20)21/h3-9,12H,10H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one?
2,6-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 335.33 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 3227572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).