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

C12H14F2N2O2 — CID 116838571

IUPAC6-(3-amino-1,1-difluoropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(F)(F)CCN)cc2NC1=O
InChIInChI=1S/C12H14F2N2O2/c1-7-11(17)16-9-6-8(2-3-10(9)18-7)12(13,14)4-5-15/h2-3,6-7H,4-5,15H2,1H3,(H,16,17)
InChIKeyDLNGRFKYKQKZGF-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.85
Rot. Bonds3

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

6-(3-amino-1,1-difluoropropyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 116838571) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 6-(3-amino-1,1-difluoropropyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-amino-1,1-difluoropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID116838571
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name6-(3-amino-1,1-difluoropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(F)(F)CCN)cc2NC1=O
InChIInChI=1S/C12H14F2N2O2/c1-7-11(17)16-9-6-8(2-3-10(9)18-7)12(13,14)4-5-15/h2-3,6-7H,4-5,15H2,1H3,(H,16,17)
InChIKeyDLNGRFKYKQKZGF-UHFFFAOYSA-N
XLogP1.85
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116840759
2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
CID 141178570
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82486288
6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116855713
6-(2-aminoacetyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82339477
2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340891
6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 116853539
6-(2-hydroxyethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82494411
6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115225912
(E)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9145486
4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119273981

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-1,1-difluoropropyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-amino-1,1-difluoropropyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 116838571) is 6-(3-amino-1,1-difluoropropyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-amino-1,1-difluoropropyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-amino-1,1-difluoropropyl)-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(C(F)(F)CCN)cc2NC1=O.
What is the InChIKey of 6-(3-amino-1,1-difluoropropyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is DLNGRFKYKQKZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c1-7-11(17)16-9-6-8(2-3-10(9)18-7)12(13,14)4-5-15/h2-3,6-7H,4-5,15H2,1H3,(H,16,17).
What are the key properties of 6-(3-amino-1,1-difluoropropyl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(3-amino-1,1-difluoropropyl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 256.25 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-1,1-difluoropropyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116838571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).