6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one

C12H11F5N2O2 — CID 43486562

IUPAC6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
SMILESCNC(c1ccc2c(c1)NC(=O)CO2)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F5N2O2/c1-18-10(11(13,14)12(15,16)17)6-2-3-8-7(4-6)19-9(20)5-21-8/h2-4,10,18H,5H2,1H3,(H,19,20)
InChIKeyWOYBNAFOZGNFGL-UHFFFAOYSA-N
MW310.22 g/mol
LogP2.48
Rot. Bonds3

About 6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one

6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one (PubChem CID 43486562) has the molecular formula C12H11F5N2O2 and a molecular weight of 310.22 g/mol. Its IUPAC name is 6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
PubChem CID43486562
Molecular FormulaC12H11F5N2O2
Molecular Weight310.22 g/mol
Exact Mass310.07
IUPAC Name6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
SMILESCNC(c1ccc2c(c1)NC(=O)CO2)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F5N2O2/c1-18-10(11(13,14)12(15,16)17)6-2-3-8-7(4-6)19-9(20)5-21-8/h2-4,10,18H,5H2,1H3,(H,19,20)
InChIKeyWOYBNAFOZGNFGL-UHFFFAOYSA-N
XLogP2.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 52.48
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

2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 116954205
6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116961235
6-[(3-fluorophenyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 43486591
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 116952795
6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one
CID 79660883
6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 82496759
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one
CID 116908828
6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492

Frequently Asked Questions

What is the IUPAC name of 6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one (CID 43486562) is 6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one is CNC(c1ccc2c(c1)NC(=O)CO2)C(F)(F)C(F)(F)F.
What is the InChIKey of 6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WOYBNAFOZGNFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N2O2/c1-18-10(11(13,14)12(15,16)17)6-2-3-8-7(4-6)19-9(20)5-21-8/h2-4,10,18H,5H2,1H3,(H,19,20).
What are the key properties of 6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one?
6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 310.22 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43486562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).