4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline

C14H11ClF3NO2 — CID 71414939

IUPAC4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline
SMILESNc1ccc(Oc2ccc(OC(F)(F)C(F)Cl)cc2)cc1
InChIInChI=1S/C14H11ClF3NO2/c15-13(16)14(17,18)21-12-7-5-11(6-8-12)20-10-3-1-9(19)2-4-10/h1-8,13H,19H2
InChIKeyFHDAAFKNNOZYAK-UHFFFAOYSA-N
MW317.69 g/mol
LogP4.57
Rot. Bonds5

About 4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline

4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline (PubChem CID 71414939) has the molecular formula C14H11ClF3NO2 and a molecular weight of 317.69 g/mol. Its IUPAC name is 4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline.

Molecular Properties

Compound Name4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline
PubChem CID71414939
Molecular FormulaC14H11ClF3NO2
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Name4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline
SMILESNc1ccc(Oc2ccc(OC(F)(F)C(F)Cl)cc2)cc1
InChIInChI=1S/C14H11ClF3NO2/c15-13(16)14(17,18)21-12-7-5-11(6-8-12)20-10-3-1-9(19)2-4-10/h1-8,13H,19H2
InChIKeyFHDAAFKNNOZYAK-UHFFFAOYSA-N
XLogP4.57
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline?
The IUPAC name of 4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline (CID 71414939) is 4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline.
What is the SMILES notation for 4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline?
The canonical SMILES for 4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline is Nc1ccc(Oc2ccc(OC(F)(F)C(F)Cl)cc2)cc1.
What is the InChIKey of 4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline?
The InChIKey is FHDAAFKNNOZYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO2/c15-13(16)14(17,18)21-12-7-5-11(6-8-12)20-10-3-1-9(19)2-4-10/h1-8,13H,19H2.
What are the key properties of 4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline?
4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline has a molecular weight of 317.69 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline is sourced from PubChem (CID 71414939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).