6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one

C16H13F2NO2 — CID 127033260

IUPAC6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CCc3ccc(F)cc3F)cc2N1
InChIInChI=1S/C16H13F2NO2/c17-12-5-4-11(13(18)8-12)3-1-10-2-6-15-14(7-10)19-16(20)9-21-15/h2,4-8H,1,3,9H2,(H,19,20)
InChIKeyRSNQGKQXPUVXFF-UHFFFAOYSA-N
MW289.28 g/mol
LogP3.08
Rot. Bonds3

About 6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one

6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 127033260) has the molecular formula C16H13F2NO2 and a molecular weight of 289.28 g/mol. Its IUPAC name is 6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID127033260
Molecular FormulaC16H13F2NO2
Molecular Weight289.28 g/mol
Exact Mass289.09
IUPAC Name6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CCc3ccc(F)cc3F)cc2N1
InChIInChI=1S/C16H13F2NO2/c17-12-5-4-11(13(18)8-12)3-1-10-2-6-15-14(7-10)19-16(20)9-21-15/h2,4-8H,1,3,9H2,(H,19,20)
InChIKeyRSNQGKQXPUVXFF-UHFFFAOYSA-N
XLogP3.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one
CID 11565976
3-(4-fluorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789938
2-(4-fluorophenoxy)-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 110789954
2-(3-fluorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 110789945
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
3-(4-fluorophenyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738439
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398
1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 110778103
6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 115227033
3-(3-fluorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789939
6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
CID 140510759

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one (CID 127033260) is 6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CCc3ccc(F)cc3F)cc2N1.
What is the InChIKey of 6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is RSNQGKQXPUVXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO2/c17-12-5-4-11(13(18)8-12)3-1-10-2-6-15-14(7-10)19-16(20)9-21-15/h2,4-8H,1,3,9H2,(H,19,20).
What are the key properties of 6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one?
6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 289.28 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 127033260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).