6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine

C19H20F3NO — CID 59599940

IUPAC6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)CN(c1cccc(C(F)(F)F)c1)CO2
InChIInChI=1S/C19H20F3NO/c1-18(2,3)14-7-8-17-13(9-14)11-23(12-24-17)16-6-4-5-15(10-16)19(20,21)22/h4-10H,11-12H2,1-3H3
InChIKeyOJNOCJYVYNHLHV-UHFFFAOYSA-N
MW335.37 g/mol
LogP5.36
Rot. Bonds1

About 6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine

6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 59599940) has the molecular formula C19H20F3NO and a molecular weight of 335.37 g/mol. Its IUPAC name is 6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID59599940
Molecular FormulaC19H20F3NO
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)CN(c1cccc(C(F)(F)F)c1)CO2
InChIInChI=1S/C19H20F3NO/c1-18(2,3)14-7-8-17-13(9-14)11-23(12-24-17)16-6-4-5-15(10-16)19(20,21)22/h4-10H,11-12H2,1-3H3
InChIKeyOJNOCJYVYNHLHV-UHFFFAOYSA-N
XLogP5.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.37
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine (CID 59599940) is 6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine is CC(C)(C)c1ccc2c(c1)CN(c1cccc(C(F)(F)F)c1)CO2.
What is the InChIKey of 6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is OJNOCJYVYNHLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO/c1-18(2,3)14-7-8-17-13(9-14)11-23(12-24-17)16-6-4-5-15(10-16)19(20,21)22/h4-10H,11-12H2,1-3H3.
What are the key properties of 6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 335.37 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 59599940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).