3-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorobenzamide

C14H15F4N3O2 — CID 67608854

IUPAC3-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorobenzamide
SMILESCC1(c2cc(C(N)=O)ccc2F)COC(C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C14H15F4N3O2/c1-12(8-5-7(10(19)22)3-4-9(8)15)6-23-13(2,11(20)21-12)14(16,17)18/h3-5H,6H2,1-2H3,(H2,19,22)(H2,20,21)
InChIKeyPNLSBRATJFUQPQ-UHFFFAOYSA-N
MW333.29 g/mol
LogP1.85
Rot. Bonds2

About 3-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorobenzamide

3-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorobenzamide (PubChem CID 67608854) has the molecular formula C14H15F4N3O2 and a molecular weight of 333.29 g/mol. Its IUPAC name is 3-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorobenzamide
PubChem CID67608854
Molecular FormulaC14H15F4N3O2
Molecular Weight333.29 g/mol
Exact Mass333.11
IUPAC Name3-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorobenzamide
SMILESCC1(c2cc(C(N)=O)ccc2F)COC(C)(C(F)(F)F)C(N)=N1
InChIInChI=1S/C14H15F4N3O2/c1-12(8-5-7(10(19)22)3-4-9(8)15)6-23-13(2,11(20)21-12)14(16,17)18/h3-5H,6H2,1-2H3,(H2,19,22)(H2,20,21)
InChIKeyPNLSBRATJFUQPQ-UHFFFAOYSA-N
XLogP1.85
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorobenzamide?
The IUPAC name of 3-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorobenzamide (CID 67608854) is 3-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorobenzamide.
What is the SMILES notation for 3-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorobenzamide?
The canonical SMILES for 3-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorobenzamide is CC1(c2cc(C(N)=O)ccc2F)COC(C)(C(F)(F)F)C(N)=N1.
What is the InChIKey of 3-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorobenzamide?
The InChIKey is PNLSBRATJFUQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4N3O2/c1-12(8-5-7(10(19)22)3-4-9(8)15)6-23-13(2,11(20)21-12)14(16,17)18/h3-5H,6H2,1-2H3,(H2,19,22)(H2,20,21).
What are the key properties of 3-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorobenzamide?
3-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorobenzamide has a molecular weight of 333.29 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 67608854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).