3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline

C9H6ClF6NO2 — CID 15671381

IUPAC3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline
SMILESNc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H6ClF6NO2/c10-5-3-4(17)1-2-6(5)18-8(12,13)7(11)19-9(14,15)16/h1-3,7H,17H2
InChIKeyDUQYSTOFYBWCDV-UHFFFAOYSA-N
MW309.59 g/mol
LogP3.73
Rot. Bonds4

About 3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline

3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline (PubChem CID 15671381) has the molecular formula C9H6ClF6NO2 and a molecular weight of 309.59 g/mol. Its IUPAC name is 3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline.

Molecular Properties

Compound Name3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline
PubChem CID15671381
Molecular FormulaC9H6ClF6NO2
Molecular Weight309.59 g/mol
Exact Mass309.00
IUPAC Name3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline
SMILESNc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H6ClF6NO2/c10-5-3-4(17)1-2-6(5)18-8(12,13)7(11)19-9(14,15)16/h1-3,7H,17H2
InChIKeyDUQYSTOFYBWCDV-UHFFFAOYSA-N
XLogP3.73
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
CID 9862220
3-Chloro-4-methoxyaniline
CID 21441
[3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea
CID 139595717
3-Chloro-4-(3-fluorobenzyloxy)aniline
CID 7059263
4-(2-Chlorophenoxy)aniline
CID 41973
3-Chloro-4-(4-chlorophenoxy)aniline
CID 90644
2,6-Dichloro-4-amino-(1,1,2,2-tetrafluoroethoxy)benzene
CID 5463763
3,5-Dichloro-4-methoxyaniline
CID 13178651
3,5-Dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
CID 15404608
3-Chloro-4-(trifluoromethoxy)aniline
CID 2773843
5-Chloro-2-(2,2,2-trifluoroethoxy)benzenamine
CID 16227977
3-Chloro-4-phenoxyaniline
CID 220320

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline?
The IUPAC name of 3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline (CID 15671381) is 3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline.
What is the SMILES notation for 3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline?
The canonical SMILES for 3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline is Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline?
The InChIKey is DUQYSTOFYBWCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF6NO2/c10-5-3-4(17)1-2-6(5)18-8(12,13)7(11)19-9(14,15)16/h1-3,7H,17H2.
What are the key properties of 3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline?
3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline has a molecular weight of 309.59 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline is sourced from PubChem (CID 15671381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).