3-fluoro-4-(2,2,2-trifluoroethoxy)aniline

C8H7F4NO — CID 19627253

IUPAC3-fluoro-4-(2,2,2-trifluoroethoxy)aniline
SMILESNc1ccc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C8H7F4NO/c9-6-3-5(13)1-2-7(6)14-4-8(10,11)12/h1-3H,4,13H2
InChIKeyZYFCTKCQWPSPHL-UHFFFAOYSA-N
MW209.14 g/mol
LogP2.35
Rot. Bonds2

About 3-fluoro-4-(2,2,2-trifluoroethoxy)aniline

3-fluoro-4-(2,2,2-trifluoroethoxy)aniline (PubChem CID 19627253) has the molecular formula C8H7F4NO and a molecular weight of 209.14 g/mol. Its IUPAC name is 3-fluoro-4-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound Name3-fluoro-4-(2,2,2-trifluoroethoxy)aniline
PubChem CID19627253
Molecular FormulaC8H7F4NO
Molecular Weight209.14 g/mol
Exact Mass209.05
IUPAC Name3-fluoro-4-(2,2,2-trifluoroethoxy)aniline
SMILESNc1ccc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C8H7F4NO/c9-6-3-5(13)1-2-7(6)14-4-8(10,11)12/h1-3H,4,13H2
InChIKeyZYFCTKCQWPSPHL-UHFFFAOYSA-N
XLogP2.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.14
LogP ≤ 52.35
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 3-fluoro-4-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of 3-fluoro-4-(2,2,2-trifluoroethoxy)aniline (CID 19627253) is 3-fluoro-4-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for 3-fluoro-4-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for 3-fluoro-4-(2,2,2-trifluoroethoxy)aniline is Nc1ccc(OCC(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is ZYFCTKCQWPSPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F4NO/c9-6-3-5(13)1-2-7(6)14-4-8(10,11)12/h1-3H,4,13H2.
What are the key properties of 3-fluoro-4-(2,2,2-trifluoroethoxy)aniline?
3-fluoro-4-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 209.14 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 19627253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).