3-pyridin-4-yl-4-(trifluoromethoxy)aniline

C12H9F3N2O — CID 46317009

IUPAC3-pyridin-4-yl-4-(trifluoromethoxy)aniline
SMILESNc1ccc(OC(F)(F)F)c(-c2ccncc2)c1
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)18-11-2-1-9(16)7-10(11)8-3-5-17-6-4-8/h1-7H,16H2
InChIKeyQFTATJBTKDTXLU-UHFFFAOYSA-N
MW254.21 g/mol
LogP3.23
Rot. Bonds2

About 3-pyridin-4-yl-4-(trifluoromethoxy)aniline

3-pyridin-4-yl-4-(trifluoromethoxy)aniline (PubChem CID 46317009) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 3-pyridin-4-yl-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-pyridin-4-yl-4-(trifluoromethoxy)aniline
PubChem CID46317009
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name3-pyridin-4-yl-4-(trifluoromethoxy)aniline
SMILESNc1ccc(OC(F)(F)F)c(-c2ccncc2)c1
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)18-11-2-1-9(16)7-10(11)8-3-5-17-6-4-8/h1-7H,16H2
InChIKeyQFTATJBTKDTXLU-UHFFFAOYSA-N
XLogP3.23
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-pyridin-4-yl-4-(trifluoromethoxy)aniline (CID 46317009) is 3-pyridin-4-yl-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-pyridin-4-yl-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-pyridin-4-yl-4-(trifluoromethoxy)aniline is Nc1ccc(OC(F)(F)F)c(-c2ccncc2)c1.
What is the InChIKey of 3-pyridin-4-yl-4-(trifluoromethoxy)aniline?
The InChIKey is QFTATJBTKDTXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c13-12(14,15)18-11-2-1-9(16)7-10(11)8-3-5-17-6-4-8/h1-7H,16H2.
What are the key properties of 3-pyridin-4-yl-4-(trifluoromethoxy)aniline?
3-pyridin-4-yl-4-(trifluoromethoxy)aniline has a molecular weight of 254.21 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 46317009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).