2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-1,3-oxazole

C16H17FN2O — CID 20852957

IUPAC2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cccn2Cc2ccc(F)cc2)=N1
InChIInChI=1S/C16H17FN2O/c1-16(2)11-20-15(18-16)14-4-3-9-19(14)10-12-5-7-13(17)8-6-12/h3-9H,10-11H2,1-2H3
InChIKeyKIDNNDYFUGLSKE-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.23
Rot. Bonds3

About 2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-1,3-oxazole

2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 20852957) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID20852957
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cccn2Cc2ccc(F)cc2)=N1
InChIInChI=1S/C16H17FN2O/c1-16(2)11-20-15(18-16)14-4-3-9-19(14)10-12-5-7-13(17)8-6-12/h3-9H,10-11H2,1-2H3
InChIKeyKIDNNDYFUGLSKE-UHFFFAOYSA-N
XLogP3.23
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 20852957) is 2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2cccn2Cc2ccc(F)cc2)=N1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is KIDNNDYFUGLSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-16(2)11-20-15(18-16)14-4-3-9-19(14)10-12-5-7-13(17)8-6-12/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 272.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 20852957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).