2-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile

C8H13F3N2O — CID 63900673

IUPAC2-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
SMILESCCCN(CC#N)CC(O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-2-4-13(5-3-12)6-7(14)8(9,10)11/h7,14H,2,4-6H2,1H3
InChIKeyLBFAWWWHBGYZDJ-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.15
Rot. Bonds5

About 2-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile

2-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile (PubChem CID 63900673) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is 2-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
PubChem CID63900673
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name2-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
SMILESCCCN(CC#N)CC(O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-2-4-13(5-3-12)6-7(14)8(9,10)11/h7,14H,2,4-6H2,1H3
InChIKeyLBFAWWWHBGYZDJ-UHFFFAOYSA-N
XLogP1.15
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile 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 2-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile?
The IUPAC name of 2-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile (CID 63900673) is 2-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile.
What is the SMILES notation for 2-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile?
The canonical SMILES for 2-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile is CCCN(CC#N)CC(O)C(F)(F)F.
What is the InChIKey of 2-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile?
The InChIKey is LBFAWWWHBGYZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O/c1-2-4-13(5-3-12)6-7(14)8(9,10)11/h7,14H,2,4-6H2,1H3.
What are the key properties of 2-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile?
2-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile has a molecular weight of 210.20 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile is sourced from PubChem (CID 63900673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).