3,3,3-trifluoro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]propanenitrile

C9H13F3N2O — CID 103367465

IUPAC3,3,3-trifluoro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]propanenitrile
SMILESN#CC(CNCC1(CO)CC1)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)7(3-13)4-14-5-8(6-15)1-2-8/h7,14-15H,1-2,4-6H2
InChIKeyXGEDMVICRRHXEI-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.05
Rot. Bonds5

About 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]propanenitrile

3,3,3-trifluoro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]propanenitrile (PubChem CID 103367465) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]propanenitrile
PubChem CID103367465
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name3,3,3-trifluoro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]propanenitrile
SMILESN#CC(CNCC1(CO)CC1)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)7(3-13)4-14-5-8(6-15)1-2-8/h7,14-15H,1-2,4-6H2
InChIKeyXGEDMVICRRHXEI-UHFFFAOYSA-N
XLogP1.05
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-Trifluoro-2-[(3-hydroxypropylamino)methyl]propanenitrile
CID 103367037
2-[[(2-Cyclopropyl-2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367277
3,3,3-Trifluoro-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]propanenitrile
CID 103367335
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
3,3,3-Trifluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]propanenitrile
CID 103367563
3,3,3-Trifluoro-2-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]propanenitrile
CID 103367588
3,3,3-Trifluoro-2-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]propanenitrile
CID 103367618
3,3,3-Trifluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]propanenitrile
CID 106146800
2-[1-[[(2,2-Difluoro-3-hydroxypropyl)amino]methyl]cyclopropyl]acetonitrile
CID 106176833
3,3,3-Trifluoro-2-[(4-hydroxybutylamino)methyl]propanenitrile
CID 106841843
2-[[[2-Ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3,3,3-trifluoropropanenitrile
CID 114164938

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]propanenitrile (CID 103367465) is 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]propanenitrile is N#CC(CNCC1(CO)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]propanenitrile?
The InChIKey is XGEDMVICRRHXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c10-9(11,12)7(3-13)4-14-5-8(6-15)1-2-8/h7,14-15H,1-2,4-6H2.
What are the key properties of 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]propanenitrile has a molecular weight of 222.21 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-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]propanenitrile is sourced from PubChem (CID 103367465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).