3,3,3-trifluoro-2-[(methoxyamino)methyl]propanenitrile

C5H7F3N2O — CID 103367332

IUPAC3,3,3-trifluoro-2-[(methoxyamino)methyl]propanenitrile
SMILESCONCC(C#N)C(F)(F)F
InChIInChI=1S/C5H7F3N2O/c1-11-10-3-4(2-9)5(6,7)8/h4,10H,3H2,1H3
InChIKeyAONLWMPAFSJPNV-UHFFFAOYSA-N
MW168.12 g/mol
LogP0.84
Rot. Bonds3

About 3,3,3-trifluoro-2-[(methoxyamino)methyl]propanenitrile

3,3,3-trifluoro-2-[(methoxyamino)methyl]propanenitrile (PubChem CID 103367332) has the molecular formula C5H7F3N2O and a molecular weight of 168.12 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(methoxyamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(methoxyamino)methyl]propanenitrile
PubChem CID103367332
Molecular FormulaC5H7F3N2O
Molecular Weight168.12 g/mol
Exact Mass168.05
IUPAC Name3,3,3-trifluoro-2-[(methoxyamino)methyl]propanenitrile
SMILESCONCC(C#N)C(F)(F)F
InChIInChI=1S/C5H7F3N2O/c1-11-10-3-4(2-9)5(6,7)8/h4,10H,3H2,1H3
InChIKeyAONLWMPAFSJPNV-UHFFFAOYSA-N
XLogP0.84
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.12
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(methoxyamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(methoxyamino)methyl]propanenitrile (CID 103367332) is 3,3,3-trifluoro-2-[(methoxyamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(methoxyamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(methoxyamino)methyl]propanenitrile is CONCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(methoxyamino)methyl]propanenitrile?
The InChIKey is AONLWMPAFSJPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2O/c1-11-10-3-4(2-9)5(6,7)8/h4,10H,3H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(methoxyamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(methoxyamino)methyl]propanenitrile has a molecular weight of 168.12 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(methoxyamino)methyl]propanenitrile is sourced from PubChem (CID 103367332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).