[2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-pyridin-3-ylethyl] acetate

C16H12F2N2O3 — CID 5278376

IUPAC[2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-pyridin-3-ylethyl] acetate
SMILESCC(=O)OC(c1cccnc1)C(F)(F)c1nc2ccccc2o1
InChIInChI=1S/C16H12F2N2O3/c1-10(21)22-14(11-5-4-8-19-9-11)16(17,18)15-20-12-6-2-3-7-13(12)23-15/h2-9,14H,1H3
InChIKeyKWWRXWPOGLRRNR-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.62
Rot. Bonds4

About [2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-pyridin-3-ylethyl] acetate

[2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-pyridin-3-ylethyl] acetate (PubChem CID 5278376) has the molecular formula C16H12F2N2O3 and a molecular weight of 318.28 g/mol. Its IUPAC name is [2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-pyridin-3-ylethyl] acetate.

Molecular Properties

Compound Name[2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-pyridin-3-ylethyl] acetate
PubChem CID5278376
Molecular FormulaC16H12F2N2O3
Molecular Weight318.28 g/mol
Exact Mass318.08
IUPAC Name[2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-pyridin-3-ylethyl] acetate
SMILESCC(=O)OC(c1cccnc1)C(F)(F)c1nc2ccccc2o1
InChIInChI=1S/C16H12F2N2O3/c1-10(21)22-14(11-5-4-8-19-9-11)16(17,18)15-20-12-6-2-3-7-13(12)23-15/h2-9,14H,1H3
InChIKeyKWWRXWPOGLRRNR-UHFFFAOYSA-N
XLogP3.62
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-pyridin-3-ylethyl] acetate?
The IUPAC name of [2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-pyridin-3-ylethyl] acetate (CID 5278376) is [2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-pyridin-3-ylethyl] acetate.
What is the SMILES notation for [2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-pyridin-3-ylethyl] acetate?
The canonical SMILES for [2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-pyridin-3-ylethyl] acetate is CC(=O)OC(c1cccnc1)C(F)(F)c1nc2ccccc2o1.
What is the InChIKey of [2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-pyridin-3-ylethyl] acetate?
The InChIKey is KWWRXWPOGLRRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O3/c1-10(21)22-14(11-5-4-8-19-9-11)16(17,18)15-20-12-6-2-3-7-13(12)23-15/h2-9,14H,1H3.
What are the key properties of [2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-pyridin-3-ylethyl] acetate?
[2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-pyridin-3-ylethyl] acetate has a molecular weight of 318.28 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-pyridin-3-ylethyl] acetate is sourced from PubChem (CID 5278376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).