2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile

C11H11F3N2O — CID 103371827

IUPAC2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile
SMILESCc1cc(N)ccc1OCC(C#N)C(F)(F)F
InChIInChI=1S/C11H11F3N2O/c1-7-4-9(16)2-3-10(7)17-6-8(5-15)11(12,13)14/h2-4,8H,6,16H2,1H3
InChIKeyLEFUQXQZTWUHLK-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.66
Rot. Bonds3

About 2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile

2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103371827) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103371827
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile
SMILESCc1cc(N)ccc1OCC(C#N)C(F)(F)F
InChIInChI=1S/C11H11F3N2O/c1-7-4-9(16)2-3-10(7)17-6-8(5-15)11(12,13)14/h2-4,8H,6,16H2,1H3
InChIKeyLEFUQXQZTWUHLK-UHFFFAOYSA-N
XLogP2.66
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-(2,2,2-trifluoroethoxy)aniline
CID 43165621
2-[(2,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile
CID 103368257
2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile
CID 103368266
3-methyl-4-(4,4,4-trifluorobutoxy)aniline
CID 115517821
3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile
CID 106484665
2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile
CID 103368247
3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile
CID 43367500
3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]propanenitrile
CID 103368324
4-(3-methoxypropoxy)-3-methylaniline
CID 26190033
3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile
CID 103368318
2-(5-amino-2-methylphenoxy)acetonitrile
CID 43520229
3-methyl-4-[3-(2-propan-2-ylimidazol-2-yl)propoxy]aniline
CID 67106961

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile (CID 103371827) is 2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile is Cc1cc(N)ccc1OCC(C#N)C(F)(F)F.
What is the InChIKey of 2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is LEFUQXQZTWUHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-7-4-9(16)2-3-10(7)17-6-8(5-15)11(12,13)14/h2-4,8H,6,16H2,1H3.
What are the key properties of 2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile?
2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 244.22 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103371827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).