(2S)-4,4-difluoro-1-propylpyrrolidine-2-carbonitrile

C8H12F2N2 — CID 154977089

IUPAC(2S)-4,4-difluoro-1-propylpyrrolidine-2-carbonitrile
SMILESCCCN1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C8H12F2N2/c1-2-3-12-6-8(9,10)4-7(12)5-11/h7H,2-4,6H2,1H3/t7-/m0/s1
InChIKeyHWYYITWMYKFPGO-ZETCQYMHSA-N
MW174.19 g/mol
LogP1.63
Rot. Bonds2

About (2S)-4,4-difluoro-1-propylpyrrolidine-2-carbonitrile

(2S)-4,4-difluoro-1-propylpyrrolidine-2-carbonitrile (PubChem CID 154977089) has the molecular formula C8H12F2N2 and a molecular weight of 174.19 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-propylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-propylpyrrolidine-2-carbonitrile
PubChem CID154977089
Molecular FormulaC8H12F2N2
Molecular Weight174.19 g/mol
Exact Mass174.10
IUPAC Name(2S)-4,4-difluoro-1-propylpyrrolidine-2-carbonitrile
SMILESCCCN1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C8H12F2N2/c1-2-3-12-6-8(9,10)4-7(12)5-11/h7H,2-4,6H2,1H3/t7-/m0/s1
InChIKeyHWYYITWMYKFPGO-ZETCQYMHSA-N
XLogP1.63
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-propylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-4,4-difluoro-1-propylpyrrolidine-2-carbonitrile (CID 154977089) is (2S)-4,4-difluoro-1-propylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-4,4-difluoro-1-propylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-4,4-difluoro-1-propylpyrrolidine-2-carbonitrile is CCCN1CC(F)(F)C[C@H]1C#N.
What is the InChIKey of (2S)-4,4-difluoro-1-propylpyrrolidine-2-carbonitrile?
The InChIKey is HWYYITWMYKFPGO-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12F2N2/c1-2-3-12-6-8(9,10)4-7(12)5-11/h7H,2-4,6H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-propylpyrrolidine-2-carbonitrile?
(2S)-4,4-difluoro-1-propylpyrrolidine-2-carbonitrile has a molecular weight of 174.19 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-propylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 154977089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).