3-(4,4,4-trifluorobutan-2-ylamino)propanenitrile

C7H11F3N2 — CID 107168026

IUPAC3-(4,4,4-trifluorobutan-2-ylamino)propanenitrile
SMILESCC(CC(F)(F)F)NCCC#N
InChIInChI=1S/C7H11F3N2/c1-6(5-7(8,9)10)12-4-2-3-11/h6,12H,2,4-5H2,1H3
InChIKeyMWGZFDXHFBOJJE-UHFFFAOYSA-N
MW180.17 g/mol
LogP1.83
Rot. Bonds4

About 3-(4,4,4-trifluorobutan-2-ylamino)propanenitrile

3-(4,4,4-trifluorobutan-2-ylamino)propanenitrile (PubChem CID 107168026) has the molecular formula C7H11F3N2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutan-2-ylamino)propanenitrile
PubChem CID107168026
Molecular FormulaC7H11F3N2
Molecular Weight180.17 g/mol
Exact Mass180.09
IUPAC Name3-(4,4,4-trifluorobutan-2-ylamino)propanenitrile
SMILESCC(CC(F)(F)F)NCCC#N
InChIInChI=1S/C7H11F3N2/c1-6(5-7(8,9)10)12-4-2-3-11/h6,12H,2,4-5H2,1H3
InChIKeyMWGZFDXHFBOJJE-UHFFFAOYSA-N
XLogP1.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutan-2-ylamino)propanenitrile?
The IUPAC name of 3-(4,4,4-trifluorobutan-2-ylamino)propanenitrile (CID 107168026) is 3-(4,4,4-trifluorobutan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(4,4,4-trifluorobutan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(4,4,4-trifluorobutan-2-ylamino)propanenitrile is CC(CC(F)(F)F)NCCC#N.
What is the InChIKey of 3-(4,4,4-trifluorobutan-2-ylamino)propanenitrile?
The InChIKey is MWGZFDXHFBOJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2/c1-6(5-7(8,9)10)12-4-2-3-11/h6,12H,2,4-5H2,1H3.
What are the key properties of 3-(4,4,4-trifluorobutan-2-ylamino)propanenitrile?
3-(4,4,4-trifluorobutan-2-ylamino)propanenitrile has a molecular weight of 180.17 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutan-2-ylamino)propanenitrile is sourced from PubChem (CID 107168026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).