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

C15H11F3N2O — CID 82000455

IUPAC4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile
SMILESCc1cc(Oc2ccc(C(F)(F)F)cc2N)ccc1C#N
InChIInChI=1S/C15H11F3N2O/c1-9-6-12(4-2-10(9)8-19)21-14-5-3-11(7-13(14)20)15(16,17)18/h2-7H,20H2,1H3
InChIKeyQPICBHYRMVUWQD-UHFFFAOYSA-N
MW292.26 g/mol
LogP4.26
Rot. Bonds2

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

4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile (PubChem CID 82000455) has the molecular formula C15H11F3N2O and a molecular weight of 292.26 g/mol. Its IUPAC name is 4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile
PubChem CID82000455
Molecular FormulaC15H11F3N2O
Molecular Weight292.26 g/mol
Exact Mass292.08
IUPAC Name4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile
SMILESCc1cc(Oc2ccc(C(F)(F)F)cc2N)ccc1C#N
InChIInChI=1S/C15H11F3N2O/c1-9-6-12(4-2-10(9)8-19)21-14-5-3-11(7-13(14)20)15(16,17)18/h2-7H,20H2,1H3
InChIKeyQPICBHYRMVUWQD-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

4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,2-dicarbonitrile
CID 134578709
4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile
CID 166451827
2-(4-methylphenoxy)-5-(trifluoromethyl)aniline
CID 4189535
4-(3-amino-2-methylphenoxy)-2-methylbenzonitrile
CID 81279070
4-(4-amino-3-methylphenoxy)-2-methylbenzonitrile
CID 81279568
4-(3-amino-4-methylphenoxy)-2-methylbenzonitrile
CID 114252551
4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline
CID 115511819
4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile
CID 81278641
2-(3-chloro-4-fluorophenoxy)-5-(trifluoromethyl)aniline
CID 26189386
[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]boronic acid
CID 167728223
4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile
CID 81273096
[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 61229517

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile?
The IUPAC name of 4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile (CID 82000455) is 4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile.
What is the SMILES notation for 4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile?
The canonical SMILES for 4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile is Cc1cc(Oc2ccc(C(F)(F)F)cc2N)ccc1C#N.
What is the InChIKey of 4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile?
The InChIKey is QPICBHYRMVUWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O/c1-9-6-12(4-2-10(9)8-19)21-14-5-3-11(7-13(14)20)15(16,17)18/h2-7H,20H2,1H3.
What are the key properties of 4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile?
4-[2-amino-4-(trifluoromethyl)phenoxy]-2-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 4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile is sourced from PubChem (CID 82000455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).