4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline

C13H9ClF3NO — CID 2797497

IUPAC4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C13H9ClF3NO/c14-8-1-3-9(4-2-8)19-10-5-6-12(18)11(7-10)13(15,16)17/h1-7H,18H2
InChIKeyMJDSHTMEOISRNB-UHFFFAOYSA-N
MW287.67 g/mol
LogP4.73
Rot. Bonds2

About 4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline

4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline (PubChem CID 2797497) has the molecular formula C13H9ClF3NO and a molecular weight of 287.67 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline
PubChem CID2797497
Molecular FormulaC13H9ClF3NO
Molecular Weight287.67 g/mol
Exact Mass287.03
IUPAC Name4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C13H9ClF3NO/c14-8-1-3-9(4-2-8)19-10-5-6-12(18)11(7-10)13(15,16)17/h1-7H,18H2
InChIKeyMJDSHTMEOISRNB-UHFFFAOYSA-N
XLogP4.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.67
LogP ≤ 54.73
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 4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline (CID 2797497) is 4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline is Nc1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline?
The InChIKey is MJDSHTMEOISRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO/c14-8-1-3-9(4-2-8)19-10-5-6-12(18)11(7-10)13(15,16)17/h1-7H,18H2.
What are the key properties of 4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline?
4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline has a molecular weight of 287.67 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 2797497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).