2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile

C15H11F3N2O — CID 107111202

IUPAC2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Oc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C15H11F3N2O/c1-9-3-2-4-10(8-19)14(9)21-13-6-5-11(20)7-12(13)15(16,17)18/h2-7H,20H2,1H3
InChIKeyOPLCXAIIPBQXSW-UHFFFAOYSA-N
MW292.26 g/mol
LogP4.26
Rot. Bonds2

About 2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile

2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile (PubChem CID 107111202) has the molecular formula C15H11F3N2O and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile
PubChem CID107111202
Molecular FormulaC15H11F3N2O
Molecular Weight292.26 g/mol
Exact Mass292.08
IUPAC Name2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Oc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C15H11F3N2O/c1-9-3-2-4-10(8-19)14(9)21-13-6-5-11(20)7-12(13)15(16,17)18/h2-7H,20H2,1H3
InChIKeyOPLCXAIIPBQXSW-UHFFFAOYSA-N
XLogP4.26
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-2-bromophenoxy)-3-methylbenzonitrile
CID 107111225
2-(2-amino-4-cyanophenoxy)-3-methylbenzonitrile
CID 107111200
3-[4-amino-2-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile
CID 80514722
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5-trimethylphenoxy]-3-(trifluoromethyl)aniline
CID 141306794
4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride
CID 22906581
3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile
CID 107107494
2-(2-amino-4-bromo-5-fluorophenoxy)-3-methylbenzonitrile
CID 107111227
2-(2-fluorophenoxy)-3-methylbenzonitrile
CID 107107441
4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline
CID 54530043
2-(4-amino-3-methylphenoxy)-3-methylbenzonitrile
CID 107111192
4-(3-aminophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467623
3-methyl-4-[2-(trifluoromethyl)phenoxy]aniline
CID 18616432

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile?
The IUPAC name of 2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile (CID 107111202) is 2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile.
What is the SMILES notation for 2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile?
The canonical SMILES for 2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile is Cc1cccc(C#N)c1Oc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile?
The InChIKey is OPLCXAIIPBQXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O/c1-9-3-2-4-10(8-19)14(9)21-13-6-5-11(20)7-12(13)15(16,17)18/h2-7H,20H2,1H3.
What are the key properties of 2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile?
2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile has a molecular weight of 292.26 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-(trifluoromethyl)phenoxy]-3-methylbenzonitrile is sourced from PubChem (CID 107111202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).