3-(dimethylamino)-3,3-difluoropropanenitrile

C5H8F2N2 — CID 87849608

IUPAC3-(dimethylamino)-3,3-difluoropropanenitrile
SMILESCN(C)C(F)(F)CC#N
InChIInChI=1S/C5H8F2N2/c1-9(2)5(6,7)3-4-8/h3H2,1-2H3
InChIKeyLOTNCIUVELRJOQ-UHFFFAOYSA-N
MW134.13 g/mol
LogP1.05
Rot. Bonds2

About 3-(dimethylamino)-3,3-difluoropropanenitrile

3-(dimethylamino)-3,3-difluoropropanenitrile (PubChem CID 87849608) has the molecular formula C5H8F2N2 and a molecular weight of 134.13 g/mol. Its IUPAC name is 3-(dimethylamino)-3,3-difluoropropanenitrile.

Molecular Properties

Compound Name3-(dimethylamino)-3,3-difluoropropanenitrile
PubChem CID87849608
Molecular FormulaC5H8F2N2
Molecular Weight134.13 g/mol
Exact Mass134.07
IUPAC Name3-(dimethylamino)-3,3-difluoropropanenitrile
SMILESCN(C)C(F)(F)CC#N
InChIInChI=1S/C5H8F2N2/c1-9(2)5(6,7)3-4-8/h3H2,1-2H3
InChIKeyLOTNCIUVELRJOQ-UHFFFAOYSA-N
XLogP1.05
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3,3-difluoropropanenitrile?
The IUPAC name of 3-(dimethylamino)-3,3-difluoropropanenitrile (CID 87849608) is 3-(dimethylamino)-3,3-difluoropropanenitrile.
What is the SMILES notation for 3-(dimethylamino)-3,3-difluoropropanenitrile?
The canonical SMILES for 3-(dimethylamino)-3,3-difluoropropanenitrile is CN(C)C(F)(F)CC#N.
What is the InChIKey of 3-(dimethylamino)-3,3-difluoropropanenitrile?
The InChIKey is LOTNCIUVELRJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2N2/c1-9(2)5(6,7)3-4-8/h3H2,1-2H3.
What are the key properties of 3-(dimethylamino)-3,3-difluoropropanenitrile?
3-(dimethylamino)-3,3-difluoropropanenitrile has a molecular weight of 134.13 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-3,3-difluoropropanenitrile is sourced from PubChem (CID 87849608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).