4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonitrile

C16H18F2N2O — CID 77410100

IUPAC4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonitrile
SMILESN#CC1CN(C2CCOCC2)CC1c1ccc(F)cc1F
InChIInChI=1S/C16H18F2N2O/c17-12-1-2-14(16(18)7-12)15-10-20(9-11(15)8-19)13-3-5-21-6-4-13/h1-2,7,11,13,15H,3-6,9-10H2
InChIKeyJYALIKJYPBZSQX-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.68
Rot. Bonds2

About 4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonitrile

4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonitrile (PubChem CID 77410100) has the molecular formula C16H18F2N2O and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonitrile
PubChem CID77410100
Molecular FormulaC16H18F2N2O
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonitrile
SMILESN#CC1CN(C2CCOCC2)CC1c1ccc(F)cc1F
InChIInChI=1S/C16H18F2N2O/c17-12-1-2-14(16(18)7-12)15-10-20(9-11(15)8-19)13-3-5-21-6-4-13/h1-2,7,11,13,15H,3-6,9-10H2
InChIKeyJYALIKJYPBZSQX-UHFFFAOYSA-N
XLogP2.68
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonitrile?
The IUPAC name of 4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonitrile (CID 77410100) is 4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonitrile is N#CC1CN(C2CCOCC2)CC1c1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonitrile?
The InChIKey is JYALIKJYPBZSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O/c17-12-1-2-14(16(18)7-12)15-10-20(9-11(15)8-19)13-3-5-21-6-4-13/h1-2,7,11,13,15H,3-6,9-10H2.
What are the key properties of 4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonitrile?
4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonitrile has a molecular weight of 292.33 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 77410100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).