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

C13H8F2N2O3 — CID 115425857

IUPAC6-amino-5-(2,4-difluorophenoxy)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1Oc1ccc(F)cc1F
InChIInChI=1S/C13H8F2N2O3/c14-6-1-2-10(7(15)3-6)19-11-5-9-12(4-8(11)16)20-13(18)17-9/h1-5H,16H2,(H,17,18)
InChIKeyGIGTWYFZICXEOI-UHFFFAOYSA-N
MW278.21 g/mol
LogP2.77
Rot. Bonds2

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

6-amino-5-(2,4-difluorophenoxy)-3H-1,3-benzoxazol-2-one (PubChem CID 115425857) has the molecular formula C13H8F2N2O3 and a molecular weight of 278.21 g/mol. Its IUPAC name is 6-amino-5-(2,4-difluorophenoxy)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(2,4-difluorophenoxy)-3H-1,3-benzoxazol-2-one
PubChem CID115425857
Molecular FormulaC13H8F2N2O3
Molecular Weight278.21 g/mol
Exact Mass278.05
IUPAC Name6-amino-5-(2,4-difluorophenoxy)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1Oc1ccc(F)cc1F
InChIInChI=1S/C13H8F2N2O3/c14-6-1-2-10(7(15)3-6)19-11-5-9-12(4-8(11)16)20-13(18)17-9/h1-5H,16H2,(H,17,18)
InChIKeyGIGTWYFZICXEOI-UHFFFAOYSA-N
XLogP2.77
TPSA81.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-(2-bromo-4-fluorophenoxy)-3H-1,3-benzoxazol-2-one
CID 115425859
6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one
CID 115425878
6-amino-5-(4-chloro-3-fluorophenoxy)-3H-1,3-benzoxazol-2-one
CID 82717100
6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one
CID 115425095
6-amino-5-(4-fluorophenyl)sulfanyl-3H-1,3-benzoxazol-2-one
CID 115426026
5-bromo-2-(2,4-difluorophenoxy)-4-fluoroaniline
CID 66110764
6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one
CID 115425969
5,6-difluoro-3H-1,3-benzoxazol-2-one
CID 11535637
6-amino-5-(2-methoxyethoxy)-3H-1,3-benzoxazol-2-one
CID 115425894
7-amino-6-(2,4-difluorophenoxy)-3,4-dihydro-1H-quinolin-2-one
CID 43449941
6-amino-7-(2,4-difluorophenoxy)-3,4-dihydro-1H-quinolin-2-one
CID 43455648
6-amino-5-octoxy-3H-1,3-benzoxazol-2-one
CID 115425928

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(2,4-difluorophenoxy)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(2,4-difluorophenoxy)-3H-1,3-benzoxazol-2-one (CID 115425857) is 6-amino-5-(2,4-difluorophenoxy)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(2,4-difluorophenoxy)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(2,4-difluorophenoxy)-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1Oc1ccc(F)cc1F.
What is the InChIKey of 6-amino-5-(2,4-difluorophenoxy)-3H-1,3-benzoxazol-2-one?
The InChIKey is GIGTWYFZICXEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O3/c14-6-1-2-10(7(15)3-6)19-11-5-9-12(4-8(11)16)20-13(18)17-9/h1-5H,16H2,(H,17,18).
What are the key properties of 6-amino-5-(2,4-difluorophenoxy)-3H-1,3-benzoxazol-2-one?
6-amino-5-(2,4-difluorophenoxy)-3H-1,3-benzoxazol-2-one has a molecular weight of 278.21 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(2,4-difluorophenoxy)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).