2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile

C11H9BrF2N2 — CID 86811052

IUPAC2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cc(N2CCC(F)(F)C2)ccc1Br
InChIInChI=1S/C11H9BrF2N2/c12-10-2-1-9(5-8(10)6-15)16-4-3-11(13,14)7-16/h1-2,5H,3-4,7H2
InChIKeyKHYHDMZLRKEDPO-UHFFFAOYSA-N
MW287.11 g/mol
LogP3.17
Rot. Bonds1

About 2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile

2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile (PubChem CID 86811052) has the molecular formula C11H9BrF2N2 and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile
PubChem CID86811052
Molecular FormulaC11H9BrF2N2
Molecular Weight287.11 g/mol
Exact Mass285.99
IUPAC Name2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cc(N2CCC(F)(F)C2)ccc1Br
InChIInChI=1S/C11H9BrF2N2/c12-10-2-1-9(5-8(10)6-15)16-4-3-11(13,14)7-16/h1-2,5H,3-4,7H2
InChIKeyKHYHDMZLRKEDPO-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 2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile (CID 86811052) is 2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile is N#Cc1cc(N2CCC(F)(F)C2)ccc1Br.
What is the InChIKey of 2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile?
The InChIKey is KHYHDMZLRKEDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N2/c12-10-2-1-9(5-8(10)6-15)16-4-3-11(13,14)7-16/h1-2,5H,3-4,7H2.
What are the key properties of 2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile?
2-bromo-5-(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 2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 86811052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).