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

C9H10F3NO2 — CID 16784106

IUPAC4-methoxy-3-(2,2,2-trifluoroethoxy)aniline
SMILESCOc1ccc(N)cc1OCC(F)(F)F
InChIInChI=1S/C9H10F3NO2/c1-14-7-3-2-6(13)4-8(7)15-5-9(10,11)12/h2-4H,5,13H2,1H3
InChIKeyVBQUAQKNJDNXLR-UHFFFAOYSA-N
MW221.18 g/mol
LogP2.22
Rot. Bonds3

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

4-methoxy-3-(2,2,2-trifluoroethoxy)aniline (PubChem CID 16784106) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is 4-methoxy-3-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound Name4-methoxy-3-(2,2,2-trifluoroethoxy)aniline
PubChem CID16784106
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name4-methoxy-3-(2,2,2-trifluoroethoxy)aniline
SMILESCOc1ccc(N)cc1OCC(F)(F)F
InChIInChI=1S/C9H10F3NO2/c1-14-7-3-2-6(13)4-8(7)15-5-9(10,11)12/h2-4H,5,13H2,1H3
InChIKeyVBQUAQKNJDNXLR-UHFFFAOYSA-N
XLogP2.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of 4-methoxy-3-(2,2,2-trifluoroethoxy)aniline (CID 16784106) is 4-methoxy-3-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for 4-methoxy-3-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for 4-methoxy-3-(2,2,2-trifluoroethoxy)aniline is COc1ccc(N)cc1OCC(F)(F)F.
What is the InChIKey of 4-methoxy-3-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is VBQUAQKNJDNXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2/c1-14-7-3-2-6(13)4-8(7)15-5-9(10,11)12/h2-4H,5,13H2,1H3.
What are the key properties of 4-methoxy-3-(2,2,2-trifluoroethoxy)aniline?
4-methoxy-3-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 221.18 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 16784106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).