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

C7H8F3N3O — CID 63900182

IUPAC2-[cyanomethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
SMILESN#CCN(CC#N)CC(O)C(F)(F)F
InChIInChI=1S/C7H8F3N3O/c8-7(9,10)6(14)5-13(3-1-11)4-2-12/h6,14H,3-5H2
InChIKeyJUDHBFDKCHDXCD-UHFFFAOYSA-N
MW207.15 g/mol
LogP0.26
Rot. Bonds4

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

2-[cyanomethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile (PubChem CID 63900182) has the molecular formula C7H8F3N3O and a molecular weight of 207.15 g/mol. Its IUPAC name is 2-[cyanomethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
PubChem CID63900182
Molecular FormulaC7H8F3N3O
Molecular Weight207.15 g/mol
Exact Mass207.06
IUPAC Name2-[cyanomethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile
SMILESN#CCN(CC#N)CC(O)C(F)(F)F
InChIInChI=1S/C7H8F3N3O/c8-7(9,10)6(14)5-13(3-1-11)4-2-12/h6,14H,3-5H2
InChIKeyJUDHBFDKCHDXCD-UHFFFAOYSA-N
XLogP0.26
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[cyanomethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile (CID 63900182) is 2-[cyanomethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile is N#CCN(CC#N)CC(O)C(F)(F)F.
What is the InChIKey of 2-[cyanomethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile?
The InChIKey is JUDHBFDKCHDXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O/c8-7(9,10)6(14)5-13(3-1-11)4-2-12/h6,14H,3-5H2.
What are the key properties of 2-[cyanomethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile?
2-[cyanomethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile has a molecular weight of 207.15 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetonitrile is sourced from PubChem (CID 63900182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).