6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one

C10H9F2NO2 — CID 84679492

IUPAC6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
SMILESCC(F)(F)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C10H9F2NO2/c1-10(11,12)6-2-3-8-7(4-6)13-9(14)5-15-8/h2-4H,5H2,1H3,(H,13,14)
InChIKeyBSZBFBKACXXMQI-UHFFFAOYSA-N
MW213.18 g/mol
LogP2.13
Rot. Bonds1

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

6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 84679492) has the molecular formula C10H9F2NO2 and a molecular weight of 213.18 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
PubChem CID84679492
Molecular FormulaC10H9F2NO2
Molecular Weight213.18 g/mol
Exact Mass213.06
IUPAC Name6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
SMILESCC(F)(F)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C10H9F2NO2/c1-10(11,12)6-2-3-8-7(4-6)13-9(14)5-15-8/h2-4H,5H2,1H3,(H,13,14)
InChIKeyBSZBFBKACXXMQI-UHFFFAOYSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one
CID 116866482
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82480797
2-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 91351368
N-[2-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamoyl bromide
CID 115194266
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-methoxy-4H-1,4-benzoxazin-3-one
CID 13204952
6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43486562
2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129016
6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one
CID 76611324
N-(4-tert-butylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770318

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one (CID 84679492) is 6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one is CC(F)(F)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is BSZBFBKACXXMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO2/c1-10(11,12)6-2-3-8-7(4-6)13-9(14)5-15-8/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of 6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one?
6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 213.18 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 84679492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).