3-bromo-2-(3,3-difluoropyrrolidin-1-yl)benzonitrile

C11H9BrF2N2 — CID 86811070

IUPAC3-bromo-2-(3,3-difluoropyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cccc(Br)c1N1CCC(F)(F)C1
InChIInChI=1S/C11H9BrF2N2/c12-9-3-1-2-8(6-15)10(9)16-5-4-11(13,14)7-16/h1-3H,4-5,7H2
InChIKeyIGPPAYVNYRTSDW-UHFFFAOYSA-N
MW287.11 g/mol
LogP3.17
Rot. Bonds1

About 3-bromo-2-(3,3-difluoropyrrolidin-1-yl)benzonitrile

3-bromo-2-(3,3-difluoropyrrolidin-1-yl)benzonitrile (PubChem CID 86811070) has the molecular formula C11H9BrF2N2 and a molecular weight of 287.11 g/mol. Its IUPAC name is 3-bromo-2-(3,3-difluoropyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-2-(3,3-difluoropyrrolidin-1-yl)benzonitrile
PubChem CID86811070
Molecular FormulaC11H9BrF2N2
Molecular Weight287.11 g/mol
Exact Mass285.99
IUPAC Name3-bromo-2-(3,3-difluoropyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cccc(Br)c1N1CCC(F)(F)C1
InChIInChI=1S/C11H9BrF2N2/c12-9-3-1-2-8(6-15)10(9)16-5-4-11(13,14)7-16/h1-3H,4-5,7H2
InChIKeyIGPPAYVNYRTSDW-UHFFFAOYSA-N
XLogP3.17
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3,3-difluoropyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-bromo-2-(3,3-difluoropyrrolidin-1-yl)benzonitrile (CID 86811070) is 3-bromo-2-(3,3-difluoropyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-2-(3,3-difluoropyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-2-(3,3-difluoropyrrolidin-1-yl)benzonitrile is N#Cc1cccc(Br)c1N1CCC(F)(F)C1.
What is the InChIKey of 3-bromo-2-(3,3-difluoropyrrolidin-1-yl)benzonitrile?
The InChIKey is IGPPAYVNYRTSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N2/c12-9-3-1-2-8(6-15)10(9)16-5-4-11(13,14)7-16/h1-3H,4-5,7H2.
What are the key properties of 3-bromo-2-(3,3-difluoropyrrolidin-1-yl)benzonitrile?
3-bromo-2-(3,3-difluoropyrrolidin-1-yl)benzonitrile has a molecular weight of 287.11 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3,3-difluoropyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 86811070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).