3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile

C17H13F2N3 — CID 82146243

IUPAC3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile
SMILESN#CCCn1c(Cc2ccccc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C17H13F2N3/c18-13-10-15-16(11-14(13)19)22(8-4-7-20)17(21-15)9-12-5-2-1-3-6-12/h1-3,5-6,10-11H,4,8-9H2
InChIKeyIRXVBUNECBUEJN-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.82
Rot. Bonds4

About 3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile

3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile (PubChem CID 82146243) has the molecular formula C17H13F2N3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile
PubChem CID82146243
Molecular FormulaC17H13F2N3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile
SMILESN#CCCn1c(Cc2ccccc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C17H13F2N3/c18-13-10-15-16(11-14(13)19)22(8-4-7-20)17(21-15)9-12-5-2-1-3-6-12/h1-3,5-6,10-11H,4,8-9H2
InChIKeyIRXVBUNECBUEJN-UHFFFAOYSA-N
XLogP3.82
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile?
The IUPAC name of 3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile (CID 82146243) is 3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile?
The canonical SMILES for 3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile is N#CCCn1c(Cc2ccccc2)nc2cc(F)c(F)cc21.
What is the InChIKey of 3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile?
The InChIKey is IRXVBUNECBUEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3/c18-13-10-15-16(11-14(13)19)22(8-4-7-20)17(21-15)9-12-5-2-1-3-6-12/h1-3,5-6,10-11H,4,8-9H2.
What are the key properties of 3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile?
3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile has a molecular weight of 297.31 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile is sourced from PubChem (CID 82146243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).