5-(2,2,2-trifluoroethylamino)pentanenitrile

C7H11F3N2 — CID 60690646

IUPAC5-(2,2,2-trifluoroethylamino)pentanenitrile
SMILESN#CCCCCNCC(F)(F)F
InChIInChI=1S/C7H11F3N2/c8-7(9,10)6-12-5-3-1-2-4-11/h12H,1-3,5-6H2
InChIKeyGHMRVVYOIMWLOK-UHFFFAOYSA-N
MW180.17 g/mol
LogP1.83
Rot. Bonds5

About 5-(2,2,2-trifluoroethylamino)pentanenitrile

5-(2,2,2-trifluoroethylamino)pentanenitrile (PubChem CID 60690646) has the molecular formula C7H11F3N2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethylamino)pentanenitrile.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethylamino)pentanenitrile
PubChem CID60690646
Molecular FormulaC7H11F3N2
Molecular Weight180.17 g/mol
Exact Mass180.09
IUPAC Name5-(2,2,2-trifluoroethylamino)pentanenitrile
SMILESN#CCCCCNCC(F)(F)F
InChIInChI=1S/C7H11F3N2/c8-7(9,10)6-12-5-3-1-2-4-11/h12H,1-3,5-6H2
InChIKeyGHMRVVYOIMWLOK-UHFFFAOYSA-N
XLogP1.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-((2,2,2-Trifluoroethyl)amino)propanenitrile hydrochloride
CID 50988608
4-(2,2,2-Trifluoroethylamino)butanenitrile
CID 28595926
3-[(2,2,2-Trifluoroethyl)amino]propanenitrile
CID 43082686
2-(2,2,2-Trifluoroethylamino)pentanenitrile
CID 57313657
3-[(3,3,3-Trifluoropropyl)amino]propanenitrile
CID 60696348
(2R)-3,3-difluoropiperidine-2-carbonitrile
CID 134210252
3,3-Difluoropiperidine-2-carbonitrile
CID 134210253
5,5-Difluoropiperidine-2-carbonitrile
CID 134210259
(2R)-5,5-difluoropiperidine-2-carbonitrile
CID 134210599
2-(4,4-Difluoropyrrolidin-2-yl)acetonitrile
CID 145612875
4,4-Difluoropyrrolidine-2-carbonitrile;ethane
CID 178979576
3-(2,2,2-Trifluoroethylamino)pentanenitrile
CID 43368798

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethylamino)pentanenitrile?
The IUPAC name of 5-(2,2,2-trifluoroethylamino)pentanenitrile (CID 60690646) is 5-(2,2,2-trifluoroethylamino)pentanenitrile.
What is the SMILES notation for 5-(2,2,2-trifluoroethylamino)pentanenitrile?
The canonical SMILES for 5-(2,2,2-trifluoroethylamino)pentanenitrile is N#CCCCCNCC(F)(F)F.
What is the InChIKey of 5-(2,2,2-trifluoroethylamino)pentanenitrile?
The InChIKey is GHMRVVYOIMWLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2/c8-7(9,10)6-12-5-3-1-2-4-11/h12H,1-3,5-6H2.
What are the key properties of 5-(2,2,2-trifluoroethylamino)pentanenitrile?
5-(2,2,2-trifluoroethylamino)pentanenitrile has a molecular weight of 180.17 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethylamino)pentanenitrile is sourced from PubChem (CID 60690646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).