2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline

C9H9ClF3NO2 — CID 106704391

IUPAC2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline
SMILESNc1ccc(OCOCC(F)(F)F)cc1Cl
InChIInChI=1S/C9H9ClF3NO2/c10-7-3-6(1-2-8(7)14)16-5-15-4-9(11,12)13/h1-3H,4-5,14H2
InChIKeyCJEIKNSNGYMYDK-UHFFFAOYSA-N
MW255.62 g/mol
LogP2.84
Rot. Bonds4

About 2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline

2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline (PubChem CID 106704391) has the molecular formula C9H9ClF3NO2 and a molecular weight of 255.62 g/mol. Its IUPAC name is 2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline.

Molecular Properties

Compound Name2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline
PubChem CID106704391
Molecular FormulaC9H9ClF3NO2
Molecular Weight255.62 g/mol
Exact Mass255.03
IUPAC Name2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline
SMILESNc1ccc(OCOCC(F)(F)F)cc1Cl
InChIInChI=1S/C9H9ClF3NO2/c10-7-3-6(1-2-8(7)14)16-5-15-4-9(11,12)13/h1-3H,4-5,14H2
InChIKeyCJEIKNSNGYMYDK-UHFFFAOYSA-N
XLogP2.84
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.62
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline?
The IUPAC name of 2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline (CID 106704391) is 2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline.
What is the SMILES notation for 2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline?
The canonical SMILES for 2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline is Nc1ccc(OCOCC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline?
The InChIKey is CJEIKNSNGYMYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO2/c10-7-3-6(1-2-8(7)14)16-5-15-4-9(11,12)13/h1-3H,4-5,14H2.
What are the key properties of 2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline?
2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline has a molecular weight of 255.62 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline is sourced from PubChem (CID 106704391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).