6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one

C11H10F4N2O2 — CID 79660883

IUPAC6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one
SMILESNC(c1ccc2c(c1)NC(=O)CO2)C(F)(F)C(F)F
InChIInChI=1S/C11H10F4N2O2/c12-10(13)11(14,15)9(16)5-1-2-7-6(3-5)17-8(18)4-19-7/h1-3,9-10H,4,16H2,(H,17,18)
InChIKeyQYSOYMUNLKYYHG-UHFFFAOYSA-N
MW278.21 g/mol
LogP1.92
Rot. Bonds3

About 6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one

6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one (PubChem CID 79660883) has the molecular formula C11H10F4N2O2 and a molecular weight of 278.21 g/mol. Its IUPAC name is 6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one
PubChem CID79660883
Molecular FormulaC11H10F4N2O2
Molecular Weight278.21 g/mol
Exact Mass278.07
IUPAC Name6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one
SMILESNC(c1ccc2c(c1)NC(=O)CO2)C(F)(F)C(F)F
InChIInChI=1S/C11H10F4N2O2/c12-10(13)11(14,15)9(16)5-1-2-7-6(3-5)17-8(18)4-19-7/h1-3,9-10H,4,16H2,(H,17,18)
InChIKeyQYSOYMUNLKYYHG-UHFFFAOYSA-N
XLogP1.92
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 66514510
6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one
CID 43165330
6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43486562
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116851248
6-[amino(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one
CID 65018254
6-[(2,2,3,3-tetrafluoropropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 106289450
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 171868946

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one (CID 79660883) is 6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one is NC(c1ccc2c(c1)NC(=O)CO2)C(F)(F)C(F)F.
What is the InChIKey of 6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is QYSOYMUNLKYYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2O2/c12-10(13)11(14,15)9(16)5-1-2-7-6(3-5)17-8(18)4-19-7/h1-3,9-10H,4,16H2,(H,17,18).
What are the key properties of 6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one?
6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 278.21 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 79660883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).