3-(1,1-difluoro-4-methylpentan-3-yl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,3-benzoxazol-2-one

C18H24BF2NO4 — CID 175921275

IUPAC3-(1,1-difluoro-4-methylpentan-3-yl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,3-benzoxazol-2-one
SMILESCC(C)C(CC(F)F)n1c(=O)oc2cccc(B3OCC(C)(C)CO3)c21
InChIInChI=1S/C18H24BF2NO4/c1-11(2)13(8-15(20)21)22-16-12(6-5-7-14(16)26-17(22)23)19-24-9-18(3,4)10-25-19/h5-7,11,13,15H,8-10H2,1-4H3
InChIKeyXYPNCTYATWFJNR-UHFFFAOYSA-N
MW367.20 g/mol
LogP3.21
Rot. Bonds5

About 3-(1,1-difluoro-4-methylpentan-3-yl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,3-benzoxazol-2-one

3-(1,1-difluoro-4-methylpentan-3-yl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,3-benzoxazol-2-one (PubChem CID 175921275) has the molecular formula C18H24BF2NO4 and a molecular weight of 367.20 g/mol. Its IUPAC name is 3-(1,1-difluoro-4-methylpentan-3-yl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(1,1-difluoro-4-methylpentan-3-yl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,3-benzoxazol-2-one
PubChem CID175921275
Molecular FormulaC18H24BF2NO4
Molecular Weight367.20 g/mol
Exact Mass367.18
IUPAC Name3-(1,1-difluoro-4-methylpentan-3-yl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,3-benzoxazol-2-one
SMILESCC(C)C(CC(F)F)n1c(=O)oc2cccc(B3OCC(C)(C)CO3)c21
InChIInChI=1S/C18H24BF2NO4/c1-11(2)13(8-15(20)21)22-16-12(6-5-7-14(16)26-17(22)23)19-24-9-18(3,4)10-25-19/h5-7,11,13,15H,8-10H2,1-4H3
InChIKeyXYPNCTYATWFJNR-UHFFFAOYSA-N
XLogP3.21
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 53.21
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 3-(1,1-difluoro-4-methylpentan-3-yl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-(1,1-difluoro-4-methylpentan-3-yl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,3-benzoxazol-2-one (CID 175921275) is 3-(1,1-difluoro-4-methylpentan-3-yl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(1,1-difluoro-4-methylpentan-3-yl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(1,1-difluoro-4-methylpentan-3-yl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,3-benzoxazol-2-one is CC(C)C(CC(F)F)n1c(=O)oc2cccc(B3OCC(C)(C)CO3)c21.
What is the InChIKey of 3-(1,1-difluoro-4-methylpentan-3-yl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,3-benzoxazol-2-one?
The InChIKey is XYPNCTYATWFJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BF2NO4/c1-11(2)13(8-15(20)21)22-16-12(6-5-7-14(16)26-17(22)23)19-24-9-18(3,4)10-25-19/h5-7,11,13,15H,8-10H2,1-4H3.
What are the key properties of 3-(1,1-difluoro-4-methylpentan-3-yl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,3-benzoxazol-2-one?
3-(1,1-difluoro-4-methylpentan-3-yl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,3-benzoxazol-2-one has a molecular weight of 367.20 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-4-methylpentan-3-yl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 175921275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).