2-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile

C11H9FN2O — CID 42647385

IUPAC2-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
SMILESN#CCC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C11H9FN2O/c12-9-3-1-8(2-4-9)11-7-10(5-6-13)15-14-11/h1-4,10H,5,7H2
InChIKeyDAVCBDWHWSMUQY-UHFFFAOYSA-N
MW204.20 g/mol
LogP2.23
Rot. Bonds2

About 2-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile

2-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile (PubChem CID 42647385) has the molecular formula C11H9FN2O and a molecular weight of 204.20 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
PubChem CID42647385
Molecular FormulaC11H9FN2O
Molecular Weight204.20 g/mol
Exact Mass204.07
IUPAC Name2-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
SMILESN#CCC1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C11H9FN2O/c12-9-3-1-8(2-4-9)11-7-10(5-6-13)15-14-11/h1-4,10H,5,7H2
InChIKeyDAVCBDWHWSMUQY-UHFFFAOYSA-N
XLogP2.23
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile (CID 42647385) is 2-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile is N#CCC1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
The InChIKey is DAVCBDWHWSMUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O/c12-9-3-1-8(2-4-9)11-7-10(5-6-13)15-14-11/h1-4,10H,5,7H2.
What are the key properties of 2-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
2-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile has a molecular weight of 204.20 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile is sourced from PubChem (CID 42647385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).