3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylaniline

C19H16F3N3O — CID 122516817

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylaniline
SMILESNCc1cc(Oc2cccc(Nc3ccccc3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3N3O/c20-19(21,22)17-9-13(12-23)10-18(25-17)26-16-8-4-7-15(11-16)24-14-5-2-1-3-6-14/h1-11,24H,12,23H2
InChIKeyMZSAMHOCTRNOIZ-UHFFFAOYSA-N
MW359.35 g/mol
LogP5.09
Rot. Bonds5

About 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylaniline

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylaniline (PubChem CID 122516817) has the molecular formula C19H16F3N3O and a molecular weight of 359.35 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylaniline.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylaniline
PubChem CID122516817
Molecular FormulaC19H16F3N3O
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylaniline
SMILESNCc1cc(Oc2cccc(Nc3ccccc3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3N3O/c20-19(21,22)17-9-13(12-23)10-18(25-17)26-16-8-4-7-15(11-16)24-14-5-2-1-3-6-14/h1-11,24H,12,23H2
InChIKeyMZSAMHOCTRNOIZ-UHFFFAOYSA-N
XLogP5.09
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.35
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylaniline?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylaniline (CID 122516817) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylaniline.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylaniline?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylaniline is NCc1cc(Oc2cccc(Nc3ccccc3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylaniline?
The InChIKey is MZSAMHOCTRNOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O/c20-19(21,22)17-9-13(12-23)10-18(25-17)26-16-8-4-7-15(11-16)24-14-5-2-1-3-6-14/h1-11,24H,12,23H2.
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylaniline?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylaniline has a molecular weight of 359.35 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-phenylaniline is sourced from PubChem (CID 122516817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).