6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one

C15H13FN2O3 — CID 62918869

IUPAC6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc(C(N)c2ccc3[nH]c(=O)oc3c2)cc1F
InChIInChI=1S/C15H13FN2O3/c1-20-12-5-3-8(6-10(12)16)14(17)9-2-4-11-13(7-9)21-15(19)18-11/h2-7,14H,17H2,1H3,(H,18,19)
InChIKeyLLNXMICNKJOBIN-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.32
Rot. Bonds3

About 6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one

6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 62918869) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is 6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID62918869
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc(C(N)c2ccc3[nH]c(=O)oc3c2)cc1F
InChIInChI=1S/C15H13FN2O3/c1-20-12-5-3-8(6-10(12)16)14(17)9-2-4-11-13(7-9)21-15(19)18-11/h2-7,14H,17H2,1H3,(H,18,19)
InChIKeyLLNXMICNKJOBIN-UHFFFAOYSA-N
XLogP2.32
TPSA81.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 115368865
6-[amino-(3-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140007
6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 82797093
6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114819848
6-[amino-(5-bromo-2-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43322329
6-[amino-(2,4,5-trimethylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 65151595
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 65237791
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
1-(3-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 104995849
6-[amino-(2-bromophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43322363
(5-fluoro-1-benzofuran-2-yl)-(3-fluoro-4-methoxyphenyl)methanamine
CID 105046236

Frequently Asked Questions

What is the IUPAC name of 6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one (CID 62918869) is 6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one is COc1ccc(C(N)c2ccc3[nH]c(=O)oc3c2)cc1F.
What is the InChIKey of 6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is LLNXMICNKJOBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3/c1-20-12-5-3-8(6-10(12)16)14(17)9-2-4-11-13(7-9)21-15(19)18-11/h2-7,14H,17H2,1H3,(H,18,19).
What are the key properties of 6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one?
6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 288.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 62918869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).