2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]ethane-1,1-diol

C12H12F2N2O5 — CID 146539177

IUPAC2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]ethane-1,1-diol
SMILESOC(O)CNc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C12H12F2N2O5/c13-8-5(12-19-1-2-20-12)3-6-10(9(8)14)21-16-11(6)15-4-7(17)18/h3,7,12,17-18H,1-2,4H2,(H,15,16)
InChIKeyDVGQIBRECLBDFH-UHFFFAOYSA-N
MW302.23 g/mol
LogP0.87
Rot. Bonds4

About 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]ethane-1,1-diol

2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]ethane-1,1-diol (PubChem CID 146539177) has the molecular formula C12H12F2N2O5 and a molecular weight of 302.23 g/mol. Its IUPAC name is 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]ethane-1,1-diol.

Molecular Properties

Compound Name2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]ethane-1,1-diol
PubChem CID146539177
Molecular FormulaC12H12F2N2O5
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]ethane-1,1-diol
SMILESOC(O)CNc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C12H12F2N2O5/c13-8-5(12-19-1-2-20-12)3-6-10(9(8)14)21-16-11(6)15-4-7(17)18/h3,7,12,17-18H,1-2,4H2,(H,15,16)
InChIKeyDVGQIBRECLBDFH-UHFFFAOYSA-N
XLogP0.87
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]ethane-1,1-diol with MolForge

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Related Compounds

(3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid
CID 155658180
(2R)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butan-1-ol
CID 146499692
3-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-4-methoxybutan-2-ol
CID 123720855
2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-(oxan-4-yl)ethanol
CID 90284153
(2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-2-phenylethanol
CID 146539722
S-[2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]propyl] ethanethioate
CID 146539155
5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-amine;3-methoxybutan-1-ol
CID 144673331
S-[(1R,2S)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]cyclopentyl] ethanethioate
CID 146539206
3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-ethyl-1,3-thiazol-2-one
CID 146499720
3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(iodomethyl)-1,3-thiazol-2-one
CID 146499721
(4S)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-4-ethyl-1,3-thiazolidin-2-one
CID 146539184
5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazole
CID 172693230

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]ethane-1,1-diol?
The IUPAC name of 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]ethane-1,1-diol (CID 146539177) is 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]ethane-1,1-diol.
What is the SMILES notation for 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]ethane-1,1-diol?
The canonical SMILES for 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]ethane-1,1-diol is OC(O)CNc1noc2c(F)c(F)c(C3OCCO3)cc12.
What is the InChIKey of 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]ethane-1,1-diol?
The InChIKey is DVGQIBRECLBDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O5/c13-8-5(12-19-1-2-20-12)3-6-10(9(8)14)21-16-11(6)15-4-7(17)18/h3,7,12,17-18H,1-2,4H2,(H,15,16).
What are the key properties of 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]ethane-1,1-diol?
2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]ethane-1,1-diol has a molecular weight of 302.23 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 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]ethane-1,1-diol is sourced from PubChem (CID 146539177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).