5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-amine;3-methoxybutan-1-ol

C15H20F2N2O5 — CID 144673331

IUPAC5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-amine;3-methoxybutan-1-ol
SMILESCOC(C)CCO.Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C10H8F2N2O3.C5H12O2/c11-6-4(10-15-1-2-16-10)3-5-8(7(6)12)17-14-9(5)13;1-5(7-2)3-4-6/h3,10H,1-2H2,(H2,13,14);5-6H,3-4H2,1-2H3
InChIKeyJENMOHUNNRBLNJ-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.14
Rot. Bonds4

About 5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-amine;3-methoxybutan-1-ol

5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-amine;3-methoxybutan-1-ol (PubChem CID 144673331) has the molecular formula C15H20F2N2O5 and a molecular weight of 346.33 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-amine;3-methoxybutan-1-ol.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-amine;3-methoxybutan-1-ol
PubChem CID144673331
Molecular FormulaC15H20F2N2O5
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-amine;3-methoxybutan-1-ol
SMILESCOC(C)CCO.Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C10H8F2N2O3.C5H12O2/c11-6-4(10-15-1-2-16-10)3-5-8(7(6)12)17-14-9(5)13;1-5(7-2)3-4-6/h3,10H,1-2H2,(H2,13,14);5-6H,3-4H2,1-2H3
InChIKeyJENMOHUNNRBLNJ-UHFFFAOYSA-N
XLogP2.14
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-amine;3-methoxybutan-1-ol?
The IUPAC name of 5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-amine;3-methoxybutan-1-ol (CID 144673331) is 5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-amine;3-methoxybutan-1-ol.
What is the SMILES notation for 5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-amine;3-methoxybutan-1-ol?
The canonical SMILES for 5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-amine;3-methoxybutan-1-ol is COC(C)CCO.Nc1noc2c(F)c(F)c(C3OCCO3)cc12.
What is the InChIKey of 5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-amine;3-methoxybutan-1-ol?
The InChIKey is JENMOHUNNRBLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O3.C5H12O2/c11-6-4(10-15-1-2-16-10)3-5-8(7(6)12)17-14-9(5)13;1-5(7-2)3-4-6/h3,10H,1-2H2,(H2,13,14);5-6H,3-4H2,1-2H3.
What are the key properties of 5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-amine;3-methoxybutan-1-ol?
5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-amine;3-methoxybutan-1-ol has a molecular weight of 346.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-amine;3-methoxybutan-1-ol is sourced from PubChem (CID 144673331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).