6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one

C13H9F2N3O2 — CID 115425107

IUPAC6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H9F2N3O2/c14-7-2-1-6(3-8(7)15)17-10-5-11-12(4-9(10)16)20-13(19)18-11/h1-5,17H,16H2,(H,18,19)
InChIKeyRVEJOAGWKVVKGN-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.73
Rot. Bonds2

About 6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one

6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one (PubChem CID 115425107) has the molecular formula C13H9F2N3O2 and a molecular weight of 277.23 g/mol. Its IUPAC name is 6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one
PubChem CID115425107
Molecular FormulaC13H9F2N3O2
Molecular Weight277.23 g/mol
Exact Mass277.07
IUPAC Name6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H9F2N3O2/c14-7-2-1-6(3-8(7)15)17-10-5-11-12(4-9(10)16)20-13(19)18-11/h1-5,17H,16H2,(H,18,19)
InChIKeyRVEJOAGWKVVKGN-UHFFFAOYSA-N
XLogP2.73
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-(3-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one
CID 115425126
6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one
CID 115425095
6-amino-5-(3-fluoro-5-methylanilino)-3H-1,3-benzoxazol-2-one
CID 115425745
6-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one
CID 115124725
6-amino-5-(4-ethoxyanilino)-3H-1,3-benzoxazol-2-one
CID 115425085
6-amino-5-[3-(dimethylamino)anilino]-3H-1,3-benzoxazol-2-one
CID 115425824
6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one
CID 115425809
6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one
CID 107581836
5,6-difluoro-3H-1,3-benzoxazol-2-one
CID 11535637
6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115425770
6-amino-5-[(3-fluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425072
6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
CID 115425024

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one (CID 115425107) is 6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1Nc1ccc(F)c(F)c1.
What is the InChIKey of 6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one?
The InChIKey is RVEJOAGWKVVKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O2/c14-7-2-1-6(3-8(7)15)17-10-5-11-12(4-9(10)16)20-13(19)18-11/h1-5,17H,16H2,(H,18,19).
What are the key properties of 6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one?
6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one has a molecular weight of 277.23 g/mol, XLogP of 2.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).