3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile

C12H13F3N2O — CID 106484665

IUPAC3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile
SMILESCNCc1ccccc1OCC(C#N)C(F)(F)F
InChIInChI=1S/C12H13F3N2O/c1-17-7-9-4-2-3-5-11(9)18-8-10(6-16)12(13,14)15/h2-5,10,17H,7-8H2,1H3
InChIKeyVSLXPOPKODFTNC-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.49
Rot. Bonds5

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

3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile (PubChem CID 106484665) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile
PubChem CID106484665
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile
SMILESCNCc1ccccc1OCC(C#N)C(F)(F)F
InChIInChI=1S/C12H13F3N2O/c1-17-7-9-4-2-3-5-11(9)18-8-10(6-16)12(13,14)15/h2-5,10,17H,7-8H2,1H3
InChIKeyVSLXPOPKODFTNC-UHFFFAOYSA-N
XLogP2.49
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile
CID 103368247
2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile
CID 103371827
N-methyl-1-[2-[2-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 43282524
N-methyl-2-[2-(methylaminomethyl)phenoxy]acetamide
CID 43277188
2-[(2,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile
CID 103368257
3,3,3-trifluoro-2-[[2-(2-methoxyphenyl)ethylamino]methyl]propanenitrile
CID 106261499
N-methyl-1-[2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]methanamine
CID 62449458
N,N-dimethyl-2-[2-(methylaminomethyl)phenoxy]ethanamine
CID 18525858
3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]propanenitrile
CID 103368324
1-[2-[2-(2-bromophenoxy)ethoxy]phenyl]-N-methylmethanamine
CID 62450311
3-[2-(2-hydroxyethyl)phenoxy]-2-(methylamino)propanenitrile
CID 107713929
1-[2-[(4-tert-butylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 43277189

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile (CID 106484665) is 3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile is CNCc1ccccc1OCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile?
The InChIKey is VSLXPOPKODFTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-17-7-9-4-2-3-5-11(9)18-8-10(6-16)12(13,14)15/h2-5,10,17H,7-8H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile?
3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile has a molecular weight of 258.24 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile is sourced from PubChem (CID 106484665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).