3-(propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane

C8H15F3N2 — CID 143050352

IUPAC3-(propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane
SMILESCC(C)NCCC#N.CC(F)(F)F
InChIInChI=1S/C6H12N2.C2H3F3/c1-6(2)8-5-3-4-7;1-2(3,4)5/h6,8H,3,5H2,1-2H3;1H3
InChIKeySKVYAJANSRENKZ-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.47
Rot. Bonds3

About 3-(propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane

3-(propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane (PubChem CID 143050352) has the molecular formula C8H15F3N2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 3-(propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane.

Molecular Properties

Compound Name3-(propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane
PubChem CID143050352
Molecular FormulaC8H15F3N2
Molecular Weight196.22 g/mol
Exact Mass196.12
IUPAC Name3-(propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane
SMILESCC(C)NCCC#N.CC(F)(F)F
InChIInChI=1S/C6H12N2.C2H3F3/c1-6(2)8-5-3-4-7;1-2(3,4)5/h6,8H,3,5H2,1-2H3;1H3
InChIKeySKVYAJANSRENKZ-UHFFFAOYSA-N
XLogP2.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane?
The IUPAC name of 3-(propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane (CID 143050352) is 3-(propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane.
What is the SMILES notation for 3-(propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane?
The canonical SMILES for 3-(propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane is CC(C)NCCC#N.CC(F)(F)F.
What is the InChIKey of 3-(propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane?
The InChIKey is SKVYAJANSRENKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.C2H3F3/c1-6(2)8-5-3-4-7;1-2(3,4)5/h6,8H,3,5H2,1-2H3;1H3.
What are the key properties of 3-(propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane?
3-(propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane has a molecular weight of 196.22 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylamino)propanenitrile;1,1,1-trifluoroethane is sourced from PubChem (CID 143050352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).