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

C8H13F3N2O — CID 103367329

IUPAC3,3,3-trifluoro-2-[(3-hydroxybutylamino)methyl]propanenitrile
SMILESCC(O)CCNCC(C#N)C(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-6(14)2-3-13-5-7(4-12)8(9,10)11/h6-7,13-14H,2-3,5H2,1H3
InChIKeyBRXLMIACJXOZSQ-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.05
Rot. Bonds5

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

3,3,3-trifluoro-2-[(3-hydroxybutylamino)methyl]propanenitrile (PubChem CID 103367329) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-hydroxybutylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-hydroxybutylamino)methyl]propanenitrile
PubChem CID103367329
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name3,3,3-trifluoro-2-[(3-hydroxybutylamino)methyl]propanenitrile
SMILESCC(O)CCNCC(C#N)C(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-6(14)2-3-13-5-7(4-12)8(9,10)11/h6-7,13-14H,2-3,5H2,1H3
InChIKeyBRXLMIACJXOZSQ-UHFFFAOYSA-N
XLogP1.05
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

1,1,1-Trifluoro-3-methyl-4-(methylamino)butan-2-ol
CID 89149678
4-(Ethylamino)-1,1,1-trifluorobutan-2-ol
CID 174678382
4-(2,2-Difluoroethylamino)butan-2-ol
CID 64910994
4-(2,2,2-Trifluoroethylamino)butan-2-ol
CID 64912475
4-(3,3,3-Trifluoropropylamino)butan-2-ol
CID 64912909
4-[[2-(Aminomethyl)-3,3,3-trifluoropropyl]-methylamino]butan-2-ol
CID 103366461
3,3,3-Trifluoro-2-[(2-hydroxypropylamino)methyl]propanenitrile
CID 103367035
3,3,3-Trifluoro-2-[(3-hydroxypropylamino)methyl]propanenitrile
CID 103367037
3,3,3-Trifluoro-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanenitrile
CID 103367335
3,3,3-Trifluoro-2-[[(3-hydroxycyclobutyl)amino]methyl]propanenitrile
CID 103367366
3,3,3-Trifluoro-2-[[(4-hydroxy-2-methylbutyl)amino]methyl]propanenitrile
CID 103367368
3,3,3-Trifluoro-2-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]propanenitrile
CID 103367462

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-hydroxybutylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(3-hydroxybutylamino)methyl]propanenitrile (CID 103367329) is 3,3,3-trifluoro-2-[(3-hydroxybutylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-hydroxybutylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-hydroxybutylamino)methyl]propanenitrile is CC(O)CCNCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-hydroxybutylamino)methyl]propanenitrile?
The InChIKey is BRXLMIACJXOZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O/c1-6(14)2-3-13-5-7(4-12)8(9,10)11/h6-7,13-14H,2-3,5H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(3-hydroxybutylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(3-hydroxybutylamino)methyl]propanenitrile has a molecular weight of 210.20 g/mol, XLogP of 1.05, 5 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-[(3-hydroxybutylamino)methyl]propanenitrile is sourced from PubChem (CID 103367329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).