3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol

C15H18F2N2O5 — CID 123720855

IUPAC3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol
SMILESCOCC(Nc1noc2c(F)c(F)c(C3OCCO3)cc12)C(C)O
InChIInChI=1S/C15H18F2N2O5/c1-7(20)10(6-21-2)18-14-9-5-8(15-22-3-4-23-15)11(16)12(17)13(9)24-19-14/h5,7,10,15,20H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyGTMQZXHUAIJQIR-UHFFFAOYSA-N
MW344.31 g/mol
LogP1.96
Rot. Bonds6

About 3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol

3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol (PubChem CID 123720855) has the molecular formula C15H18F2N2O5 and a molecular weight of 344.31 g/mol. Its IUPAC name is 3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol.

Molecular Properties

Compound Name3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol
PubChem CID123720855
Molecular FormulaC15H18F2N2O5
Molecular Weight344.31 g/mol
Exact Mass344.12
IUPAC Name3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol
SMILESCOCC(Nc1noc2c(F)c(F)c(C3OCCO3)cc12)C(C)O
InChIInChI=1S/C15H18F2N2O5/c1-7(20)10(6-21-2)18-14-9-5-8(15-22-3-4-23-15)11(16)12(17)13(9)24-19-14/h5,7,10,15,20H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyGTMQZXHUAIJQIR-UHFFFAOYSA-N
XLogP1.96
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol?
The IUPAC name of 3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol (CID 123720855) is 3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol.
What is the SMILES notation for 3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol?
The canonical SMILES for 3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol is COCC(Nc1noc2c(F)c(F)c(C3OCCO3)cc12)C(C)O.
What is the InChIKey of 3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol?
The InChIKey is GTMQZXHUAIJQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O5/c1-7(20)10(6-21-2)18-14-9-5-8(15-22-3-4-23-15)11(16)12(17)13(9)24-19-14/h5,7,10,15,20H,3-4,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol?
3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol has a molecular weight of 344.31 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol is sourced from PubChem (CID 123720855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).