4-(trifluoromethoxy)aniline

C7H6F3NO — CID 600848

IUPAC4-(trifluoromethoxy)aniline
SMILESNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2
InChIKeyXUJFOSLZQITUOI-UHFFFAOYSA-N
MW177.12 g/mol
LogP2.17
Rot. Bonds1

About 4-(trifluoromethoxy)aniline

4-(trifluoromethoxy)aniline (PubChem CID 600848) has the molecular formula C7H6F3NO and a molecular weight of 177.12 g/mol. Its IUPAC name is 4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-(trifluoromethoxy)aniline
PubChem CID600848
Molecular FormulaC7H6F3NO
Molecular Weight177.12 g/mol
Exact Mass177.04
IUPAC Name4-(trifluoromethoxy)aniline
SMILESNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2
InChIKeyXUJFOSLZQITUOI-UHFFFAOYSA-N
XLogP2.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.12
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethoxy)aniline?
The IUPAC name of 4-(trifluoromethoxy)aniline (CID 600848) is 4-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-(trifluoromethoxy)aniline?
The canonical SMILES for 4-(trifluoromethoxy)aniline is Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethoxy)aniline?
The InChIKey is XUJFOSLZQITUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2.
What are the key properties of 4-(trifluoromethoxy)aniline?
4-(trifluoromethoxy)aniline has a molecular weight of 177.12 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethoxy)aniline is sourced from PubChem (CID 600848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).