4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline

C14H8ClF6NO2 — CID 87205815

IUPAC4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(OC(F)(F)F)cc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H8ClF6NO2/c15-10-6-8(24-14(19,20)21)2-4-12(10)23-11-3-1-7(22)5-9(11)13(16,17)18/h1-6H,22H2
InChIKeyGUPAKIVOISLHGQ-UHFFFAOYSA-N
MW371.66 g/mol
LogP5.63
Rot. Bonds3

About 4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline

4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline (PubChem CID 87205815) has the molecular formula C14H8ClF6NO2 and a molecular weight of 371.66 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline
PubChem CID87205815
Molecular FormulaC14H8ClF6NO2
Molecular Weight371.66 g/mol
Exact Mass371.01
IUPAC Name4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(OC(F)(F)F)cc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H8ClF6NO2/c15-10-6-8(24-14(19,20)21)2-4-12(10)23-11-3-1-7(22)5-9(11)13(16,17)18/h1-6H,22H2
InChIKeyGUPAKIVOISLHGQ-UHFFFAOYSA-N
XLogP5.63
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.66
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline (CID 87205815) is 4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline is Nc1ccc(Oc2ccc(OC(F)(F)F)cc2Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline?
The InChIKey is GUPAKIVOISLHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF6NO2/c15-10-6-8(24-14(19,20)21)2-4-12(10)23-11-3-1-7(22)5-9(11)13(16,17)18/h1-6H,22H2.
What are the key properties of 4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline?
4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline has a molecular weight of 371.66 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 87205815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).