5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(1,1,2-trifluoroethyl)-1,3-benzoxazol-2-one

C14H15BF3NO4 — CID 167379743

IUPAC5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(1,1,2-trifluoroethyl)-1,3-benzoxazol-2-one
SMILESCC1(C)COB(c2ccc3oc(=O)n(C(F)(F)CF)c3c2)OC1
InChIInChI=1S/C14H15BF3NO4/c1-13(2)7-21-15(22-8-13)9-3-4-11-10(5-9)19(12(20)23-11)14(17,18)6-16/h3-5H,6-8H2,1-2H3
InChIKeyJZLJVOKYGGGNLO-UHFFFAOYSA-N
MW329.08 g/mol
LogP1.88
Rot. Bonds3

About 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(1,1,2-trifluoroethyl)-1,3-benzoxazol-2-one

5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(1,1,2-trifluoroethyl)-1,3-benzoxazol-2-one (PubChem CID 167379743) has the molecular formula C14H15BF3NO4 and a molecular weight of 329.08 g/mol. Its IUPAC name is 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(1,1,2-trifluoroethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(1,1,2-trifluoroethyl)-1,3-benzoxazol-2-one
PubChem CID167379743
Molecular FormulaC14H15BF3NO4
Molecular Weight329.08 g/mol
Exact Mass329.10
IUPAC Name5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(1,1,2-trifluoroethyl)-1,3-benzoxazol-2-one
SMILESCC1(C)COB(c2ccc3oc(=O)n(C(F)(F)CF)c3c2)OC1
InChIInChI=1S/C14H15BF3NO4/c1-13(2)7-21-15(22-8-13)9-3-4-11-10(5-9)19(12(20)23-11)14(17,18)6-16/h3-5H,6-8H2,1-2H3
InChIKeyJZLJVOKYGGGNLO-UHFFFAOYSA-N
XLogP1.88
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.08
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(1,1,2-trifluoroethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(1,1,2-trifluoroethyl)-1,3-benzoxazol-2-one (CID 167379743) is 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(1,1,2-trifluoroethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(1,1,2-trifluoroethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(1,1,2-trifluoroethyl)-1,3-benzoxazol-2-one is CC1(C)COB(c2ccc3oc(=O)n(C(F)(F)CF)c3c2)OC1.
What is the InChIKey of 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(1,1,2-trifluoroethyl)-1,3-benzoxazol-2-one?
The InChIKey is JZLJVOKYGGGNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BF3NO4/c1-13(2)7-21-15(22-8-13)9-3-4-11-10(5-9)19(12(20)23-11)14(17,18)6-16/h3-5H,6-8H2,1-2H3.
What are the key properties of 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(1,1,2-trifluoroethyl)-1,3-benzoxazol-2-one?
5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(1,1,2-trifluoroethyl)-1,3-benzoxazol-2-one has a molecular weight of 329.08 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(1,1,2-trifluoroethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 167379743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).