4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]benzonitrile

C17H12F2N2 — CID 12056196

IUPAC4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]benzonitrile
SMILESN#Cc1ccc(C2CCC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C17H12F2N2/c18-13-2-1-3-14(19)17(13)16-9-8-15(21-16)12-6-4-11(10-20)5-7-12/h1-7,15H,8-9H2
InChIKeyCCVPIBRNSFOQNT-UHFFFAOYSA-N
MW282.29 g/mol
LogP4.16
Rot. Bonds2

About 4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]benzonitrile

4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]benzonitrile (PubChem CID 12056196) has the molecular formula C17H12F2N2 and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]benzonitrile
PubChem CID12056196
Molecular FormulaC17H12F2N2
Molecular Weight282.29 g/mol
Exact Mass282.10
IUPAC Name4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]benzonitrile
SMILESN#Cc1ccc(C2CCC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C17H12F2N2/c18-13-2-1-3-14(19)17(13)16-9-8-15(21-16)12-6-4-11(10-20)5-7-12/h1-7,15H,8-9H2
InChIKeyCCVPIBRNSFOQNT-UHFFFAOYSA-N
XLogP4.16
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]benzonitrile?
The IUPAC name of 4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]benzonitrile (CID 12056196) is 4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]benzonitrile?
The canonical SMILES for 4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]benzonitrile is N#Cc1ccc(C2CCC(c3c(F)cccc3F)=N2)cc1.
What is the InChIKey of 4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]benzonitrile?
The InChIKey is CCVPIBRNSFOQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2/c18-13-2-1-3-14(19)17(13)16-9-8-15(21-16)12-6-4-11(10-20)5-7-12/h1-7,15H,8-9H2.
What are the key properties of 4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]benzonitrile?
4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]benzonitrile has a molecular weight of 282.29 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]benzonitrile is sourced from PubChem (CID 12056196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).