N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-2,2,3,3,3-pentafluoropropanamide

C14H13F6N3O2 — CID 50992123

IUPACN-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-2,2,3,3,3-pentafluoropropanamide
SMILESCC1(c2cc(NC(=O)C(F)(F)C(F)(F)F)ccc2F)COCC(N)=N1
InChIInChI=1S/C14H13F6N3O2/c1-12(6-25-5-10(21)23-12)8-4-7(2-3-9(8)15)22-11(24)13(16,17)14(18,19)20/h2-4H,5-6H2,1H3,(H2,21,23)(H,22,24)
InChIKeyBGKDMEYBSHBQRH-UHFFFAOYSA-N
MW369.27 g/mol
LogP2.56
Rot. Bonds3

About N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-2,2,3,3,3-pentafluoropropanamide

N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-2,2,3,3,3-pentafluoropropanamide (PubChem CID 50992123) has the molecular formula C14H13F6N3O2 and a molecular weight of 369.27 g/mol. Its IUPAC name is N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-2,2,3,3,3-pentafluoropropanamide.

Molecular Properties

Compound NameN-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-2,2,3,3,3-pentafluoropropanamide
PubChem CID50992123
Molecular FormulaC14H13F6N3O2
Molecular Weight369.27 g/mol
Exact Mass369.09
IUPAC NameN-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-2,2,3,3,3-pentafluoropropanamide
SMILESCC1(c2cc(NC(=O)C(F)(F)C(F)(F)F)ccc2F)COCC(N)=N1
InChIInChI=1S/C14H13F6N3O2/c1-12(6-25-5-10(21)23-12)8-4-7(2-3-9(8)15)22-11(24)13(16,17)14(18,19)20/h2-4H,5-6H2,1H3,(H2,21,23)(H,22,24)
InChIKeyBGKDMEYBSHBQRH-UHFFFAOYSA-N
XLogP2.56
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-2,2,3,3,3-pentafluoropropanamide?
The IUPAC name of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-2,2,3,3,3-pentafluoropropanamide (CID 50992123) is N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-2,2,3,3,3-pentafluoropropanamide.
What is the SMILES notation for N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-2,2,3,3,3-pentafluoropropanamide?
The canonical SMILES for N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-2,2,3,3,3-pentafluoropropanamide is CC1(c2cc(NC(=O)C(F)(F)C(F)(F)F)ccc2F)COCC(N)=N1.
What is the InChIKey of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-2,2,3,3,3-pentafluoropropanamide?
The InChIKey is BGKDMEYBSHBQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6N3O2/c1-12(6-25-5-10(21)23-12)8-4-7(2-3-9(8)15)22-11(24)13(16,17)14(18,19)20/h2-4H,5-6H2,1H3,(H2,21,23)(H,22,24).
What are the key properties of N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-2,2,3,3,3-pentafluoropropanamide?
N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-2,2,3,3,3-pentafluoropropanamide has a molecular weight of 369.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-2,2,3,3,3-pentafluoropropanamide is sourced from PubChem (CID 50992123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).