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

C14H16F2N2O4 — CID 146499692

IUPAC(2R)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C14H16F2N2O4/c1-2-7(6-19)17-13-9-5-8(14-20-3-4-21-14)10(15)11(16)12(9)22-18-13/h5,7,14,19H,2-4,6H2,1H3,(H,17,18)/t7-/m1/s1
InChIKeyFMBVZAHYPSRJBO-SSDOTTSWSA-N
MW314.29 g/mol
LogP2.33
Rot. Bonds5

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

(2R)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butan-1-ol (PubChem CID 146499692) has the molecular formula C14H16F2N2O4 and a molecular weight of 314.29 g/mol. Its IUPAC name is (2R)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butan-1-ol
PubChem CID146499692
Molecular FormulaC14H16F2N2O4
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Name(2R)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C14H16F2N2O4/c1-2-7(6-19)17-13-9-5-8(14-20-3-4-21-14)10(15)11(16)12(9)22-18-13/h5,7,14,19H,2-4,6H2,1H3,(H,17,18)/t7-/m1/s1
InChIKeyFMBVZAHYPSRJBO-SSDOTTSWSA-N
XLogP2.33
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butan-1-ol (CID 146499692) is (2R)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butan-1-ol is CC[C@H](CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12.
What is the InChIKey of (2R)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butan-1-ol?
The InChIKey is FMBVZAHYPSRJBO-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H16F2N2O4/c1-2-7(6-19)17-13-9-5-8(14-20-3-4-21-14)10(15)11(16)12(9)22-18-13/h5,7,14,19H,2-4,6H2,1H3,(H,17,18)/t7-/m1/s1.
What are the key properties of (2R)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butan-1-ol?
(2R)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butan-1-ol has a molecular weight of 314.29 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]butan-1-ol is sourced from PubChem (CID 146499692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).