2-(3,3-difluoropyrrolidine-1-carbonyl)-3,5-difluorobenzonitrile

C12H8F4N2O — CID 135305016

IUPAC2-(3,3-difluoropyrrolidine-1-carbonyl)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)cc(F)c1C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C12H8F4N2O/c13-8-3-7(5-17)10(9(14)4-8)11(19)18-2-1-12(15,16)6-18/h3-4H,1-2,6H2
InChIKeyBKUBAUZIGIMMHT-UHFFFAOYSA-N
MW272.20 g/mol
LogP2.32
Rot. Bonds1

About 2-(3,3-difluoropyrrolidine-1-carbonyl)-3,5-difluorobenzonitrile

2-(3,3-difluoropyrrolidine-1-carbonyl)-3,5-difluorobenzonitrile (PubChem CID 135305016) has the molecular formula C12H8F4N2O and a molecular weight of 272.20 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidine-1-carbonyl)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidine-1-carbonyl)-3,5-difluorobenzonitrile
PubChem CID135305016
Molecular FormulaC12H8F4N2O
Molecular Weight272.20 g/mol
Exact Mass272.06
IUPAC Name2-(3,3-difluoropyrrolidine-1-carbonyl)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)cc(F)c1C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C12H8F4N2O/c13-8-3-7(5-17)10(9(14)4-8)11(19)18-2-1-12(15,16)6-18/h3-4H,1-2,6H2
InChIKeyBKUBAUZIGIMMHT-UHFFFAOYSA-N
XLogP2.32
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidine-1-carbonyl)-3,5-difluorobenzonitrile?
The IUPAC name of 2-(3,3-difluoropyrrolidine-1-carbonyl)-3,5-difluorobenzonitrile (CID 135305016) is 2-(3,3-difluoropyrrolidine-1-carbonyl)-3,5-difluorobenzonitrile.
What is the SMILES notation for 2-(3,3-difluoropyrrolidine-1-carbonyl)-3,5-difluorobenzonitrile?
The canonical SMILES for 2-(3,3-difluoropyrrolidine-1-carbonyl)-3,5-difluorobenzonitrile is N#Cc1cc(F)cc(F)c1C(=O)N1CCC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluoropyrrolidine-1-carbonyl)-3,5-difluorobenzonitrile?
The InChIKey is BKUBAUZIGIMMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2O/c13-8-3-7(5-17)10(9(14)4-8)11(19)18-2-1-12(15,16)6-18/h3-4H,1-2,6H2.
What are the key properties of 2-(3,3-difluoropyrrolidine-1-carbonyl)-3,5-difluorobenzonitrile?
2-(3,3-difluoropyrrolidine-1-carbonyl)-3,5-difluorobenzonitrile has a molecular weight of 272.20 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidine-1-carbonyl)-3,5-difluorobenzonitrile is sourced from PubChem (CID 135305016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).