4-(3,3,3-trifluoropropylamino)butanenitrile

C7H11F3N2 — CID 63226482

IUPAC4-(3,3,3-trifluoropropylamino)butanenitrile
SMILESN#CCCCNCCC(F)(F)F
InChIInChI=1S/C7H11F3N2/c8-7(9,10)3-6-12-5-2-1-4-11/h12H,1-3,5-6H2
InChIKeyXVWQKMNXRINJRC-UHFFFAOYSA-N
MW180.17 g/mol
LogP1.83
Rot. Bonds5

About 4-(3,3,3-trifluoropropylamino)butanenitrile

4-(3,3,3-trifluoropropylamino)butanenitrile (PubChem CID 63226482) has the molecular formula C7H11F3N2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropylamino)butanenitrile.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropylamino)butanenitrile
PubChem CID63226482
Molecular FormulaC7H11F3N2
Molecular Weight180.17 g/mol
Exact Mass180.09
IUPAC Name4-(3,3,3-trifluoropropylamino)butanenitrile
SMILESN#CCCCNCCC(F)(F)F
InChIInChI=1S/C7H11F3N2/c8-7(9,10)3-6-12-5-2-1-4-11/h12H,1-3,5-6H2
InChIKeyXVWQKMNXRINJRC-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'}

Analyze 4-(3,3,3-trifluoropropylamino)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropylamino)butanenitrile?
The IUPAC name of 4-(3,3,3-trifluoropropylamino)butanenitrile (CID 63226482) is 4-(3,3,3-trifluoropropylamino)butanenitrile.
What is the SMILES notation for 4-(3,3,3-trifluoropropylamino)butanenitrile?
The canonical SMILES for 4-(3,3,3-trifluoropropylamino)butanenitrile is N#CCCCNCCC(F)(F)F.
What is the InChIKey of 4-(3,3,3-trifluoropropylamino)butanenitrile?
The InChIKey is XVWQKMNXRINJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2/c8-7(9,10)3-6-12-5-2-1-4-11/h12H,1-3,5-6H2.
What are the key properties of 4-(3,3,3-trifluoropropylamino)butanenitrile?
4-(3,3,3-trifluoropropylamino)butanenitrile 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 4-(3,3,3-trifluoropropylamino)butanenitrile is sourced from PubChem (CID 63226482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).