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

C10H10F2N2O2 — CID 60922931

IUPAC6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(CC(F)F)C(=O)CO2
InChIInChI=1S/C10H10F2N2O2/c11-9(12)4-14-7-3-6(13)1-2-8(7)16-5-10(14)15/h1-3,9H,4-5,13H2
InChIKeyAQZHRNFOQBKIGW-UHFFFAOYSA-N
MW228.20 g/mol
LogP1.26
Rot. Bonds2

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

6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one (PubChem CID 60922931) has the molecular formula C10H10F2N2O2 and a molecular weight of 228.20 g/mol. Its IUPAC name is 6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
PubChem CID60922931
Molecular FormulaC10H10F2N2O2
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(CC(F)F)C(=O)CO2
InChIInChI=1S/C10H10F2N2O2/c11-9(12)4-14-7-3-6(13)1-2-8(7)16-5-10(14)15/h1-3,9H,4-5,13H2
InChIKeyAQZHRNFOQBKIGW-UHFFFAOYSA-N
XLogP1.26
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
6-amino-4-[(2,4-difluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 62197648
5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile
CID 54965942
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
CID 107703729
2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 115241032
6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one
CID 43479495
6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one
CID 115135141
6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 43479506
4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one
CID 64768477
6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one
CID 115209824

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one (CID 60922931) is 6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one is Nc1ccc2c(c1)N(CC(F)F)C(=O)CO2.
What is the InChIKey of 6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one?
The InChIKey is AQZHRNFOQBKIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O2/c11-9(12)4-14-7-3-6(13)1-2-8(7)16-5-10(14)15/h1-3,9H,4-5,13H2.
What are the key properties of 6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one?
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one has a molecular weight of 228.20 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 60922931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).