3-pyridin-4-yl-5-(trifluoromethyl)aniline

C12H9F3N2 — CID 46317180

IUPAC3-pyridin-4-yl-5-(trifluoromethyl)aniline
SMILESNc1cc(-c2ccncc2)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2/c13-12(14,15)10-5-9(6-11(16)7-10)8-1-3-17-4-2-8/h1-7H,16H2
InChIKeyZHWDUTIBYNGXPA-UHFFFAOYSA-N
MW238.21 g/mol
LogP3.35
Rot. Bonds1

About 3-pyridin-4-yl-5-(trifluoromethyl)aniline

3-pyridin-4-yl-5-(trifluoromethyl)aniline (PubChem CID 46317180) has the molecular formula C12H9F3N2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 3-pyridin-4-yl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-pyridin-4-yl-5-(trifluoromethyl)aniline
PubChem CID46317180
Molecular FormulaC12H9F3N2
Molecular Weight238.21 g/mol
Exact Mass238.07
IUPAC Name3-pyridin-4-yl-5-(trifluoromethyl)aniline
SMILESNc1cc(-c2ccncc2)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2/c13-12(14,15)10-5-9(6-11(16)7-10)8-1-3-17-4-2-8/h1-7H,16H2
InChIKeyZHWDUTIBYNGXPA-UHFFFAOYSA-N
XLogP3.35
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-5-(trifluoromethyl)aniline?
The IUPAC name of 3-pyridin-4-yl-5-(trifluoromethyl)aniline (CID 46317180) is 3-pyridin-4-yl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-pyridin-4-yl-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-pyridin-4-yl-5-(trifluoromethyl)aniline is Nc1cc(-c2ccncc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-pyridin-4-yl-5-(trifluoromethyl)aniline?
The InChIKey is ZHWDUTIBYNGXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2/c13-12(14,15)10-5-9(6-11(16)7-10)8-1-3-17-4-2-8/h1-7H,16H2.
What are the key properties of 3-pyridin-4-yl-5-(trifluoromethyl)aniline?
3-pyridin-4-yl-5-(trifluoromethyl)aniline has a molecular weight of 238.21 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 46317180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).