4-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-oxazol-4-yl]benzonitrile

C16H14F3N3O — CID 171087097

IUPAC4-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-oxazol-4-yl]benzonitrile
SMILESCN1CCC(c2nc(-c3ccc(C#N)cc3)co2)(C(F)(F)F)C1
InChIInChI=1S/C16H14F3N3O/c1-22-7-6-15(10-22,16(17,18)19)14-21-13(9-23-14)12-4-2-11(8-20)3-5-12/h2-5,9H,6-7,10H2,1H3
InChIKeyMLRWZPMZYGICTG-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.35
Rot. Bonds2

About 4-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-oxazol-4-yl]benzonitrile

4-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-oxazol-4-yl]benzonitrile (PubChem CID 171087097) has the molecular formula C16H14F3N3O and a molecular weight of 321.30 g/mol. Its IUPAC name is 4-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-oxazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-oxazol-4-yl]benzonitrile
PubChem CID171087097
Molecular FormulaC16H14F3N3O
Molecular Weight321.30 g/mol
Exact Mass321.11
IUPAC Name4-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-oxazol-4-yl]benzonitrile
SMILESCN1CCC(c2nc(-c3ccc(C#N)cc3)co2)(C(F)(F)F)C1
InChIInChI=1S/C16H14F3N3O/c1-22-7-6-15(10-22,16(17,18)19)14-21-13(9-23-14)12-4-2-11(8-20)3-5-12/h2-5,9H,6-7,10H2,1H3
InChIKeyMLRWZPMZYGICTG-UHFFFAOYSA-N
XLogP3.35
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-oxazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-oxazol-4-yl]benzonitrile (CID 171087097) is 4-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-oxazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-oxazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-oxazol-4-yl]benzonitrile is CN1CCC(c2nc(-c3ccc(C#N)cc3)co2)(C(F)(F)F)C1.
What is the InChIKey of 4-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-oxazol-4-yl]benzonitrile?
The InChIKey is MLRWZPMZYGICTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O/c1-22-7-6-15(10-22,16(17,18)19)14-21-13(9-23-14)12-4-2-11(8-20)3-5-12/h2-5,9H,6-7,10H2,1H3.
What are the key properties of 4-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-oxazol-4-yl]benzonitrile?
4-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-oxazol-4-yl]benzonitrile has a molecular weight of 321.30 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]-1,3-oxazol-4-yl]benzonitrile is sourced from PubChem (CID 171087097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).