2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione

C17H15F2N3O3 — CID 67210762

IUPAC2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
SMILESCN(C)CCNC1=CC(=O)c2nc(-c3cc(F)ccc3F)oc2C1=O
InChIInChI=1S/C17H15F2N3O3/c1-22(2)6-5-20-12-8-13(23)14-16(15(12)24)25-17(21-14)10-7-9(18)3-4-11(10)19/h3-4,7-8,20H,5-6H2,1-2H3
InChIKeyFOJHTOMZWUIILB-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.03
Rot. Bonds5

About 2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione

2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione (PubChem CID 67210762) has the molecular formula C17H15F2N3O3 and a molecular weight of 347.32 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
PubChem CID67210762
Molecular FormulaC17H15F2N3O3
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC Name2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
SMILESCN(C)CCNC1=CC(=O)c2nc(-c3cc(F)ccc3F)oc2C1=O
InChIInChI=1S/C17H15F2N3O3/c1-22(2)6-5-20-12-8-13(23)14-16(15(12)24)25-17(21-14)10-7-9(18)3-4-11(10)19/h3-4,7-8,20H,5-6H2,1-2H3
InChIKeyFOJHTOMZWUIILB-UHFFFAOYSA-N
XLogP2.03
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione?
The IUPAC name of 2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione (CID 67210762) is 2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione is CN(C)CCNC1=CC(=O)c2nc(-c3cc(F)ccc3F)oc2C1=O.
What is the InChIKey of 2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione?
The InChIKey is FOJHTOMZWUIILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O3/c1-22(2)6-5-20-12-8-13(23)14-16(15(12)24)25-17(21-14)10-7-9(18)3-4-11(10)19/h3-4,7-8,20H,5-6H2,1-2H3.
What are the key properties of 2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione?
2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione has a molecular weight of 347.32 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 67210762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).