2,2-dimethyl-3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4H-1,3-benzoxazine

C23H21F3N2O2 — CID 141435919

IUPAC2,2-dimethyl-3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4H-1,3-benzoxazine
SMILESCC1(C)Oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2CN1Cc1ccccn1
InChIInChI=1S/C23H21F3N2O2/c1-22(2)28(15-19-5-3-4-12-27-19)14-18-13-17(8-11-21(18)30-22)16-6-9-20(10-7-16)29-23(24,25)26/h3-13H,14-15H2,1-2H3
InChIKeyMZABRUJZYFSEPA-UHFFFAOYSA-N
MW414.43 g/mol
LogP5.78
Rot. Bonds4

About 2,2-dimethyl-3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4H-1,3-benzoxazine

2,2-dimethyl-3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4H-1,3-benzoxazine (PubChem CID 141435919) has the molecular formula C23H21F3N2O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 2,2-dimethyl-3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4H-1,3-benzoxazine.

Molecular Properties

Compound Name2,2-dimethyl-3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4H-1,3-benzoxazine
PubChem CID141435919
Molecular FormulaC23H21F3N2O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name2,2-dimethyl-3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4H-1,3-benzoxazine
SMILESCC1(C)Oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2CN1Cc1ccccn1
InChIInChI=1S/C23H21F3N2O2/c1-22(2)28(15-19-5-3-4-12-27-19)14-18-13-17(8-11-21(18)30-22)16-6-9-20(10-7-16)29-23(24,25)26/h3-13H,14-15H2,1-2H3
InChIKeyMZABRUJZYFSEPA-UHFFFAOYSA-N
XLogP5.78
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4H-1,3-benzoxazine?
The IUPAC name of 2,2-dimethyl-3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4H-1,3-benzoxazine (CID 141435919) is 2,2-dimethyl-3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4H-1,3-benzoxazine.
What is the SMILES notation for 2,2-dimethyl-3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4H-1,3-benzoxazine?
The canonical SMILES for 2,2-dimethyl-3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4H-1,3-benzoxazine is CC1(C)Oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2CN1Cc1ccccn1.
What is the InChIKey of 2,2-dimethyl-3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4H-1,3-benzoxazine?
The InChIKey is MZABRUJZYFSEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O2/c1-22(2)28(15-19-5-3-4-12-27-19)14-18-13-17(8-11-21(18)30-22)16-6-9-20(10-7-16)29-23(24,25)26/h3-13H,14-15H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4H-1,3-benzoxazine?
2,2-dimethyl-3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4H-1,3-benzoxazine has a molecular weight of 414.43 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(pyridin-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4H-1,3-benzoxazine is sourced from PubChem (CID 141435919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).