4-[2-(1,3-benzoxazol-2-yl)-2,2-difluoroethyl]benzonitrile

C16H10F2N2O — CID 141354370

IUPAC4-[2-(1,3-benzoxazol-2-yl)-2,2-difluoroethyl]benzonitrile
SMILESN#Cc1ccc(CC(F)(F)c2nc3ccccc3o2)cc1
InChIInChI=1S/C16H10F2N2O/c17-16(18,9-11-5-7-12(10-19)8-6-11)15-20-13-3-1-2-4-14(13)21-15/h1-8H,9H2
InChIKeyAAUYRRPQPQMIMJ-UHFFFAOYSA-N
MW284.27 g/mol
LogP4.03
Rot. Bonds3

About 4-[2-(1,3-benzoxazol-2-yl)-2,2-difluoroethyl]benzonitrile

4-[2-(1,3-benzoxazol-2-yl)-2,2-difluoroethyl]benzonitrile (PubChem CID 141354370) has the molecular formula C16H10F2N2O and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-[2-(1,3-benzoxazol-2-yl)-2,2-difluoroethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(1,3-benzoxazol-2-yl)-2,2-difluoroethyl]benzonitrile
PubChem CID141354370
Molecular FormulaC16H10F2N2O
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name4-[2-(1,3-benzoxazol-2-yl)-2,2-difluoroethyl]benzonitrile
SMILESN#Cc1ccc(CC(F)(F)c2nc3ccccc3o2)cc1
InChIInChI=1S/C16H10F2N2O/c17-16(18,9-11-5-7-12(10-19)8-6-11)15-20-13-3-1-2-4-14(13)21-15/h1-8H,9H2
InChIKeyAAUYRRPQPQMIMJ-UHFFFAOYSA-N
XLogP4.03
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzoxazol-2-yl)-2,2-difluoroethyl]benzonitrile?
The IUPAC name of 4-[2-(1,3-benzoxazol-2-yl)-2,2-difluoroethyl]benzonitrile (CID 141354370) is 4-[2-(1,3-benzoxazol-2-yl)-2,2-difluoroethyl]benzonitrile.
What is the SMILES notation for 4-[2-(1,3-benzoxazol-2-yl)-2,2-difluoroethyl]benzonitrile?
The canonical SMILES for 4-[2-(1,3-benzoxazol-2-yl)-2,2-difluoroethyl]benzonitrile is N#Cc1ccc(CC(F)(F)c2nc3ccccc3o2)cc1.
What is the InChIKey of 4-[2-(1,3-benzoxazol-2-yl)-2,2-difluoroethyl]benzonitrile?
The InChIKey is AAUYRRPQPQMIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2O/c17-16(18,9-11-5-7-12(10-19)8-6-11)15-20-13-3-1-2-4-14(13)21-15/h1-8H,9H2.
What are the key properties of 4-[2-(1,3-benzoxazol-2-yl)-2,2-difluoroethyl]benzonitrile?
4-[2-(1,3-benzoxazol-2-yl)-2,2-difluoroethyl]benzonitrile has a molecular weight of 284.27 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzoxazol-2-yl)-2,2-difluoroethyl]benzonitrile is sourced from PubChem (CID 141354370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).