3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide

C12H12F3N3O2 — CID 66849250

IUPAC3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide
SMILESNC(=O)c1ccc(F)c([C@@]2(C(F)F)COCC(N)=N2)c1
InChIInChI=1S/C12H12F3N3O2/c13-8-2-1-6(10(17)19)3-7(8)12(11(14)15)5-20-4-9(16)18-12/h1-3,11H,4-5H2,(H2,16,18)(H2,17,19)/t12-/m1/s1
InChIKeyLPDVQWBJAJUHEC-GFCCVEGCSA-N
MW287.24 g/mol
LogP0.77
Rot. Bonds3

About 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide

3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide (PubChem CID 66849250) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide
PubChem CID66849250
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide
SMILESNC(=O)c1ccc(F)c([C@@]2(C(F)F)COCC(N)=N2)c1
InChIInChI=1S/C12H12F3N3O2/c13-8-2-1-6(10(17)19)3-7(8)12(11(14)15)5-20-4-9(16)18-12/h1-3,11H,4-5H2,(H2,16,18)(H2,17,19)/t12-/m1/s1
InChIKeyLPDVQWBJAJUHEC-GFCCVEGCSA-N
XLogP0.77
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide?
The IUPAC name of 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide (CID 66849250) is 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide?
The canonical SMILES for 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide is NC(=O)c1ccc(F)c([C@@]2(C(F)F)COCC(N)=N2)c1.
What is the InChIKey of 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide?
The InChIKey is LPDVQWBJAJUHEC-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c13-8-2-1-6(10(17)19)3-7(8)12(11(14)15)5-20-4-9(16)18-12/h1-3,11H,4-5H2,(H2,16,18)(H2,17,19)/t12-/m1/s1.
What are the key properties of 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide?
3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide has a molecular weight of 287.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 66849250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).