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

C17H20F2N2O5 — CID 90284153

IUPAC2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-(oxan-4-yl)ethanol
SMILESOCC(Nc1noc2c(F)c(F)c(C3OCCO3)cc12)C1CCOCC1
InChIInChI=1S/C17H20F2N2O5/c18-13-10(17-24-5-6-25-17)7-11-15(14(13)19)26-21-16(11)20-12(8-22)9-1-3-23-4-2-9/h7,9,12,17,22H,1-6,8H2,(H,20,21)
InChIKeyWKSIQEMDLLAATA-UHFFFAOYSA-N
MW370.35 g/mol
LogP2.35
Rot. Bonds5

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

2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-(oxan-4-yl)ethanol (PubChem CID 90284153) has the molecular formula C17H20F2N2O5 and a molecular weight of 370.35 g/mol. Its IUPAC name is 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-(oxan-4-yl)ethanol.

Molecular Properties

Compound Name2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-(oxan-4-yl)ethanol
PubChem CID90284153
Molecular FormulaC17H20F2N2O5
Molecular Weight370.35 g/mol
Exact Mass370.13
IUPAC Name2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-(oxan-4-yl)ethanol
SMILESOCC(Nc1noc2c(F)c(F)c(C3OCCO3)cc12)C1CCOCC1
InChIInChI=1S/C17H20F2N2O5/c18-13-10(17-24-5-6-25-17)7-11-15(14(13)19)26-21-16(11)20-12(8-22)9-1-3-23-4-2-9/h7,9,12,17,22H,1-6,8H2,(H,20,21)
InChIKeyWKSIQEMDLLAATA-UHFFFAOYSA-N
XLogP2.35
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-(oxan-4-yl)ethanol?
The IUPAC name of 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-(oxan-4-yl)ethanol (CID 90284153) is 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-(oxan-4-yl)ethanol.
What is the SMILES notation for 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-(oxan-4-yl)ethanol?
The canonical SMILES for 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-(oxan-4-yl)ethanol is OCC(Nc1noc2c(F)c(F)c(C3OCCO3)cc12)C1CCOCC1.
What is the InChIKey of 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-(oxan-4-yl)ethanol?
The InChIKey is WKSIQEMDLLAATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O5/c18-13-10(17-24-5-6-25-17)7-11-15(14(13)19)26-21-16(11)20-12(8-22)9-1-3-23-4-2-9/h7,9,12,17,22H,1-6,8H2,(H,20,21).
What are the key properties of 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-(oxan-4-yl)ethanol?
2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-(oxan-4-yl)ethanol has a molecular weight of 370.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-(oxan-4-yl)ethanol is sourced from PubChem (CID 90284153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).