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

C14H12FN3O2 — CID 115425126

IUPAC6-amino-5-(3-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(Nc2cc3[nH]c(=O)oc3cc2N)cc1F
InChIInChI=1S/C14H12FN3O2/c1-7-2-3-8(4-9(7)15)17-11-6-12-13(5-10(11)16)20-14(19)18-12/h2-6,17H,16H2,1H3,(H,18,19)
InChIKeyZRDWUUFBYFXJIK-UHFFFAOYSA-N
MW273.27 g/mol
LogP2.89
Rot. Bonds2

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

6-amino-5-(3-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one (PubChem CID 115425126) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is 6-amino-5-(3-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(3-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one
PubChem CID115425126
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name6-amino-5-(3-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(Nc2cc3[nH]c(=O)oc3cc2N)cc1F
InChIInChI=1S/C14H12FN3O2/c1-7-2-3-8(4-9(7)15)17-11-6-12-13(5-10(11)16)20-14(19)18-12/h2-6,17H,16H2,1H3,(H,18,19)
InChIKeyZRDWUUFBYFXJIK-UHFFFAOYSA-N
XLogP2.89
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.89
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-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one
CID 115425107
6-amino-5-(3-fluoro-5-methylanilino)-3H-1,3-benzoxazol-2-one
CID 115425745
6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one
CID 115425095
6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one
CID 107581836
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-(2-amino-4-fluoroanilino)-3H-1,3-benzoxazol-2-one
CID 115124725
5-[[2-(3-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660089
6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
CID 115425024
6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one
CID 115425809
4-bromo-5-fluoro-1-N-(3-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 66111485
6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115425770

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(3-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(3-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one (CID 115425126) is 6-amino-5-(3-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(3-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(3-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one is Cc1ccc(Nc2cc3[nH]c(=O)oc3cc2N)cc1F.
What is the InChIKey of 6-amino-5-(3-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one?
The InChIKey is ZRDWUUFBYFXJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c1-7-2-3-8(4-9(7)15)17-11-6-12-13(5-10(11)16)20-14(19)18-12/h2-6,17H,16H2,1H3,(H,18,19).
What are the key properties of 6-amino-5-(3-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one?
6-amino-5-(3-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one has a molecular weight of 273.27 g/mol, XLogP of 2.89, 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-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).