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

C6H9F3N2O — CID 63900671

IUPAC2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
SMILESCN(CC#N)CC(O)C(F)(F)F
InChIInChI=1S/C6H9F3N2O/c1-11(3-2-10)4-5(12)6(7,8)9/h5,12H,3-4H2,1H3
InChIKeyFXAVHFJWBHLZOB-UHFFFAOYSA-N
MW182.14 g/mol
LogP0.36
Rot. Bonds3

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

2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile (PubChem CID 63900671) has the molecular formula C6H9F3N2O and a molecular weight of 182.14 g/mol. Its IUPAC name is 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
PubChem CID63900671
Molecular FormulaC6H9F3N2O
Molecular Weight182.14 g/mol
Exact Mass182.07
IUPAC Name2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
SMILESCN(CC#N)CC(O)C(F)(F)F
InChIInChI=1S/C6H9F3N2O/c1-11(3-2-10)4-5(12)6(7,8)9/h5,12H,3-4H2,1H3
InChIKeyFXAVHFJWBHLZOB-UHFFFAOYSA-N
XLogP0.36
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile?
The IUPAC name of 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile (CID 63900671) is 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile.
What is the SMILES notation for 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile?
The canonical SMILES for 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile is CN(CC#N)CC(O)C(F)(F)F.
What is the InChIKey of 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile?
The InChIKey is FXAVHFJWBHLZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O/c1-11(3-2-10)4-5(12)6(7,8)9/h5,12H,3-4H2,1H3.
What are the key properties of 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile?
2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile has a molecular weight of 182.14 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile is sourced from PubChem (CID 63900671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).