5-(3,3,3-trifluoropropylamino)pentanenitrile

C8H13F3N2 — CID 63226133

IUPAC5-(3,3,3-trifluoropropylamino)pentanenitrile
SMILESN#CCCCCNCCC(F)(F)F
InChIInChI=1S/C8H13F3N2/c9-8(10,11)4-7-13-6-3-1-2-5-12/h13H,1-4,6-7H2
InChIKeyOJHGTOQOPTWRED-UHFFFAOYSA-N
MW194.20 g/mol
LogP2.22
Rot. Bonds6

About 5-(3,3,3-trifluoropropylamino)pentanenitrile

5-(3,3,3-trifluoropropylamino)pentanenitrile (PubChem CID 63226133) has the molecular formula C8H13F3N2 and a molecular weight of 194.20 g/mol. Its IUPAC name is 5-(3,3,3-trifluoropropylamino)pentanenitrile.

Molecular Properties

Compound Name5-(3,3,3-trifluoropropylamino)pentanenitrile
PubChem CID63226133
Molecular FormulaC8H13F3N2
Molecular Weight194.20 g/mol
Exact Mass194.10
IUPAC Name5-(3,3,3-trifluoropropylamino)pentanenitrile
SMILESN#CCCCCNCCC(F)(F)F
InChIInChI=1S/C8H13F3N2/c9-8(10,11)4-7-13-6-3-1-2-5-12/h13H,1-4,6-7H2
InChIKeyOJHGTOQOPTWRED-UHFFFAOYSA-N
XLogP2.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 52.22
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

5,5'-Iminodivaleronitrile
CID 54074378
4-(2,2,2-Trifluoroethylamino)butanenitrile
CID 28595926
2-(2,2,2-Trifluoroethylamino)pentanenitrile
CID 57313657
3-[(3,3,3-Trifluoropropyl)amino]propanenitrile
CID 60696348
5-(2,2,2-Trifluoroethylamino)pentanenitrile
CID 60690646
2-(2,2,2-Trifluoroethylamino)heptanenitrile
CID 60997568
2-(2,2,2-Trifluoroethylamino)hexanenitrile
CID 61351759
4-(3,3,3-Trifluoropropylamino)butanenitrile
CID 63226482
3-(3,3,3-Trifluoropropylamino)pentanenitrile
CID 63227298
N'-(3,3,3-trifluoropropyl)pentane-1,5-diamine
CID 64042988
N'-(2,2,2-trifluoroethyl)pentane-1,5-diamine
CID 64044502
2,2-Dimethyl-5-(2,2,2-trifluoroethylamino)pentanenitrile
CID 65253797

Frequently Asked Questions

What is the IUPAC name of 5-(3,3,3-trifluoropropylamino)pentanenitrile?
The IUPAC name of 5-(3,3,3-trifluoropropylamino)pentanenitrile (CID 63226133) is 5-(3,3,3-trifluoropropylamino)pentanenitrile.
What is the SMILES notation for 5-(3,3,3-trifluoropropylamino)pentanenitrile?
The canonical SMILES for 5-(3,3,3-trifluoropropylamino)pentanenitrile is N#CCCCCNCCC(F)(F)F.
What is the InChIKey of 5-(3,3,3-trifluoropropylamino)pentanenitrile?
The InChIKey is OJHGTOQOPTWRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2/c9-8(10,11)4-7-13-6-3-1-2-5-12/h13H,1-4,6-7H2.
What are the key properties of 5-(3,3,3-trifluoropropylamino)pentanenitrile?
5-(3,3,3-trifluoropropylamino)pentanenitrile has a molecular weight of 194.20 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3,3-trifluoropropylamino)pentanenitrile is sourced from PubChem (CID 63226133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).