4-(2,2-difluoroethoxy)-3-(trifluoromethyl)aniline

C9H8F5NO — CID 59398562

IUPAC4-(2,2-difluoroethoxy)-3-(trifluoromethyl)aniline
SMILESNc1ccc(OCC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C9H8F5NO/c10-8(11)4-16-7-2-1-5(15)3-6(7)9(12,13)14/h1-3,8H,4,15H2
InChIKeyANFGHXIJUMZYLO-UHFFFAOYSA-N
MW241.16 g/mol
LogP2.93
Rot. Bonds3

About 4-(2,2-difluoroethoxy)-3-(trifluoromethyl)aniline

4-(2,2-difluoroethoxy)-3-(trifluoromethyl)aniline (PubChem CID 59398562) has the molecular formula C9H8F5NO and a molecular weight of 241.16 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-3-(trifluoromethyl)aniline
PubChem CID59398562
Molecular FormulaC9H8F5NO
Molecular Weight241.16 g/mol
Exact Mass241.05
IUPAC Name4-(2,2-difluoroethoxy)-3-(trifluoromethyl)aniline
SMILESNc1ccc(OCC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C9H8F5NO/c10-8(11)4-16-7-2-1-5(15)3-6(7)9(12,13)14/h1-3,8H,4,15H2
InChIKeyANFGHXIJUMZYLO-UHFFFAOYSA-N
XLogP2.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 52.93
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 4-(2,2-difluoroethoxy)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(2,2-difluoroethoxy)-3-(trifluoromethyl)aniline (CID 59398562) is 4-(2,2-difluoroethoxy)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(2,2-difluoroethoxy)-3-(trifluoromethyl)aniline is Nc1ccc(OCC(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-3-(trifluoromethyl)aniline?
The InChIKey is ANFGHXIJUMZYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5NO/c10-8(11)4-16-7-2-1-5(15)3-6(7)9(12,13)14/h1-3,8H,4,15H2.
What are the key properties of 4-(2,2-difluoroethoxy)-3-(trifluoromethyl)aniline?
4-(2,2-difluoroethoxy)-3-(trifluoromethyl)aniline has a molecular weight of 241.16 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 59398562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).