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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Related Compounds

CID 66091631
CID 66091631
CID 66092330
CID 66092330
CID 66107697
CID 66107697
CID 103367031
CID 103367031
CID 103367032
CID 103367032
CID 103367037
CID 103367037
CID 103367183
CID 103367183
CID 103367329
CID 103367329
CID 103367335
CID 103367335
CID 103367367
CID 103367367
CID 103367368
CID 103367368
CID 103367402
CID 103367402

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).