4-(4-tert-butylphenyl)-2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-oxazine

C20H21F2NO — CID 10991108

IUPAC4-(4-tert-butylphenyl)-2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-oxazine
SMILESCC(C)(C)c1ccc(C2CCOC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C20H21F2NO/c1-20(2,3)14-9-7-13(8-10-14)17-11-12-24-19(23-17)18-15(21)5-4-6-16(18)22/h4-10,17H,11-12H2,1-3H3
InChIKeyCBPDKIBKAKRUAC-UHFFFAOYSA-N
MW329.39 g/mol
LogP5.17
Rot. Bonds2

About 4-(4-tert-butylphenyl)-2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-oxazine

4-(4-tert-butylphenyl)-2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-oxazine (PubChem CID 10991108) has the molecular formula C20H21F2NO and a molecular weight of 329.39 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-oxazine.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-oxazine
PubChem CID10991108
Molecular FormulaC20H21F2NO
Molecular Weight329.39 g/mol
Exact Mass329.16
IUPAC Name4-(4-tert-butylphenyl)-2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-oxazine
SMILESCC(C)(C)c1ccc(C2CCOC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C20H21F2NO/c1-20(2,3)14-9-7-13(8-10-14)17-11-12-24-19(23-17)18-15(21)5-4-6-16(18)22/h4-10,17H,11-12H2,1-3H3
InChIKeyCBPDKIBKAKRUAC-UHFFFAOYSA-N
XLogP5.17
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.39
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-oxazine?
The IUPAC name of 4-(4-tert-butylphenyl)-2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-oxazine (CID 10991108) is 4-(4-tert-butylphenyl)-2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-oxazine.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-oxazine?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-oxazine is CC(C)(C)c1ccc(C2CCOC(c3c(F)cccc3F)=N2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-oxazine?
The InChIKey is CBPDKIBKAKRUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO/c1-20(2,3)14-9-7-13(8-10-14)17-11-12-24-19(23-17)18-15(21)5-4-6-16(18)22/h4-10,17H,11-12H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-oxazine?
4-(4-tert-butylphenyl)-2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-oxazine has a molecular weight of 329.39 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-oxazine is sourced from PubChem (CID 10991108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).