3,3,3-trifluoro-2-[(4-hydroxybutylamino)methyl]propanenitrile

C8H13F3N2O — CID 106841843

IUPAC3,3,3-trifluoro-2-[(4-hydroxybutylamino)methyl]propanenitrile
SMILESN#CC(CNCCCCO)C(F)(F)F
InChIInChI=1S/C8H13F3N2O/c9-8(10,11)7(5-12)6-13-3-1-2-4-14/h7,13-14H,1-4,6H2
InChIKeyRSFJPQLDCULHJW-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.05
Rot. Bonds6

About 3,3,3-trifluoro-2-[(4-hydroxybutylamino)methyl]propanenitrile

3,3,3-trifluoro-2-[(4-hydroxybutylamino)methyl]propanenitrile (PubChem CID 106841843) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-hydroxybutylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-hydroxybutylamino)methyl]propanenitrile
PubChem CID106841843
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name3,3,3-trifluoro-2-[(4-hydroxybutylamino)methyl]propanenitrile
SMILESN#CC(CNCCCCO)C(F)(F)F
InChIInChI=1S/C8H13F3N2O/c9-8(10,11)7(5-12)6-13-3-1-2-4-14/h7,13-14H,1-4,6H2
InChIKeyRSFJPQLDCULHJW-UHFFFAOYSA-N
XLogP1.05
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-hydroxybutylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(4-hydroxybutylamino)methyl]propanenitrile (CID 106841843) is 3,3,3-trifluoro-2-[(4-hydroxybutylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-hydroxybutylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-hydroxybutylamino)methyl]propanenitrile is N#CC(CNCCCCO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-hydroxybutylamino)methyl]propanenitrile?
The InChIKey is RSFJPQLDCULHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O/c9-8(10,11)7(5-12)6-13-3-1-2-4-14/h7,13-14H,1-4,6H2.
What are the key properties of 3,3,3-trifluoro-2-[(4-hydroxybutylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(4-hydroxybutylamino)methyl]propanenitrile has a molecular weight of 210.20 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-hydroxybutylamino)methyl]propanenitrile is sourced from PubChem (CID 106841843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).