2-amino-3-(3,3-difluoropyrrolidin-1-yl)butanenitrile

C8H13F2N3 — CID 164657673

IUPAC2-amino-3-(3,3-difluoropyrrolidin-1-yl)butanenitrile
SMILESCC(C(N)C#N)N1CCC(F)(F)C1
InChIInChI=1S/C8H13F2N3/c1-6(7(12)4-11)13-3-2-8(9,10)5-13/h6-7H,2-3,5,12H2,1H3
InChIKeyMRUDJDVPILXENQ-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.57
Rot. Bonds2

About 2-amino-3-(3,3-difluoropyrrolidin-1-yl)butanenitrile

2-amino-3-(3,3-difluoropyrrolidin-1-yl)butanenitrile (PubChem CID 164657673) has the molecular formula C8H13F2N3 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-amino-3-(3,3-difluoropyrrolidin-1-yl)butanenitrile.

Molecular Properties

Compound Name2-amino-3-(3,3-difluoropyrrolidin-1-yl)butanenitrile
PubChem CID164657673
Molecular FormulaC8H13F2N3
Molecular Weight189.21 g/mol
Exact Mass189.11
IUPAC Name2-amino-3-(3,3-difluoropyrrolidin-1-yl)butanenitrile
SMILESCC(C(N)C#N)N1CCC(F)(F)C1
InChIInChI=1S/C8H13F2N3/c1-6(7(12)4-11)13-3-2-8(9,10)5-13/h6-7H,2-3,5,12H2,1H3
InChIKeyMRUDJDVPILXENQ-UHFFFAOYSA-N
XLogP0.57
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,3-difluoropyrrolidin-1-yl)butanenitrile?
The IUPAC name of 2-amino-3-(3,3-difluoropyrrolidin-1-yl)butanenitrile (CID 164657673) is 2-amino-3-(3,3-difluoropyrrolidin-1-yl)butanenitrile.
What is the SMILES notation for 2-amino-3-(3,3-difluoropyrrolidin-1-yl)butanenitrile?
The canonical SMILES for 2-amino-3-(3,3-difluoropyrrolidin-1-yl)butanenitrile is CC(C(N)C#N)N1CCC(F)(F)C1.
What is the InChIKey of 2-amino-3-(3,3-difluoropyrrolidin-1-yl)butanenitrile?
The InChIKey is MRUDJDVPILXENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3/c1-6(7(12)4-11)13-3-2-8(9,10)5-13/h6-7H,2-3,5,12H2,1H3.
What are the key properties of 2-amino-3-(3,3-difluoropyrrolidin-1-yl)butanenitrile?
2-amino-3-(3,3-difluoropyrrolidin-1-yl)butanenitrile has a molecular weight of 189.21 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,3-difluoropyrrolidin-1-yl)butanenitrile is sourced from PubChem (CID 164657673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).