3-[(2-bromo-3,3,3-trifluoropropyl)-(2-methoxyethyl)amino]propanenitrile

C9H14BrF3N2O — CID 64758977

IUPAC3-[(2-bromo-3,3,3-trifluoropropyl)-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC(Br)C(F)(F)F
InChIInChI=1S/C9H14BrF3N2O/c1-16-6-5-15(4-2-3-14)7-8(10)9(11,12)13/h8H,2,4-7H2,1H3
InChIKeyVAPCJMGPRVZTHI-UHFFFAOYSA-N
MW303.12 g/mol
LogP2.17
Rot. Bonds7

About 3-[(2-bromo-3,3,3-trifluoropropyl)-(2-methoxyethyl)amino]propanenitrile

3-[(2-bromo-3,3,3-trifluoropropyl)-(2-methoxyethyl)amino]propanenitrile (PubChem CID 64758977) has the molecular formula C9H14BrF3N2O and a molecular weight of 303.12 g/mol. Its IUPAC name is 3-[(2-bromo-3,3,3-trifluoropropyl)-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2-bromo-3,3,3-trifluoropropyl)-(2-methoxyethyl)amino]propanenitrile
PubChem CID64758977
Molecular FormulaC9H14BrF3N2O
Molecular Weight303.12 g/mol
Exact Mass302.02
IUPAC Name3-[(2-bromo-3,3,3-trifluoropropyl)-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC(Br)C(F)(F)F
InChIInChI=1S/C9H14BrF3N2O/c1-16-6-5-15(4-2-3-14)7-8(10)9(11,12)13/h8H,2,4-7H2,1H3
InChIKeyVAPCJMGPRVZTHI-UHFFFAOYSA-N
XLogP2.17
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.12
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-bromo-3,3,3-trifluoropropyl)-(2-methoxyethyl)amino]propanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-[(3-bromo-2-methylpropyl)-(2-methoxyethyl)amino]propanenitrile
CID 64995233
3-[2-(bromomethyl)butyl-(2-methoxyethyl)amino]propanenitrile
CID 64997955
3-[2-methoxyethyl(4,4,4-trifluorobutyl)amino]propanenitrile
CID 115513918
3-[ethyl(2-methoxyethyl)amino]propanenitrile
CID 61448271
3-[3-chloropropyl(2-methoxyethyl)amino]propanenitrile
CID 63285655
3-[2-methoxyethyl(2-oxoethyl)amino]propanenitrile
CID 63285436
3-[2-cyanoethyl(3-methoxypropyl)amino]propanenitrile
CID 22497852
3-[2-methoxyethyl(2-methylprop-2-enyl)amino]propanenitrile
CID 63286745
3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
CID 63900827
2-[2-cyanoethyl(2-methoxyethyl)amino]acetamide
CID 55137484
3-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-methylpropyl)amino]propanenitrile
CID 112692573
3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
CID 63900625

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3,3,3-trifluoropropyl)-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(2-bromo-3,3,3-trifluoropropyl)-(2-methoxyethyl)amino]propanenitrile (CID 64758977) is 3-[(2-bromo-3,3,3-trifluoropropyl)-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2-bromo-3,3,3-trifluoropropyl)-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(2-bromo-3,3,3-trifluoropropyl)-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)CC(Br)C(F)(F)F.
What is the InChIKey of 3-[(2-bromo-3,3,3-trifluoropropyl)-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is VAPCJMGPRVZTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF3N2O/c1-16-6-5-15(4-2-3-14)7-8(10)9(11,12)13/h8H,2,4-7H2,1H3.
What are the key properties of 3-[(2-bromo-3,3,3-trifluoropropyl)-(2-methoxyethyl)amino]propanenitrile?
3-[(2-bromo-3,3,3-trifluoropropyl)-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 303.12 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3,3,3-trifluoropropyl)-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 64758977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).