3-(2,2,2-trifluoroethoxymethyl)aniline

C9H10F3NO — CID 15084981

IUPAC3-(2,2,2-trifluoroethoxymethyl)aniline
SMILESNc1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C9H10F3NO/c10-9(11,12)6-14-5-7-2-1-3-8(13)4-7/h1-4H,5-6,13H2
InChIKeyIQNICUMDZICMBN-UHFFFAOYSA-N
MW205.18 g/mol
LogP2.35
Rot. Bonds3

About 3-(2,2,2-trifluoroethoxymethyl)aniline

3-(2,2,2-trifluoroethoxymethyl)aniline (PubChem CID 15084981) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxymethyl)aniline.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxymethyl)aniline
PubChem CID15084981
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name3-(2,2,2-trifluoroethoxymethyl)aniline
SMILESNc1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C9H10F3NO/c10-9(11,12)6-14-5-7-2-1-3-8(13)4-7/h1-4H,5-6,13H2
InChIKeyIQNICUMDZICMBN-UHFFFAOYSA-N
XLogP2.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
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-(2,2,2-trifluoroethoxymethyl)aniline?
The IUPAC name of 3-(2,2,2-trifluoroethoxymethyl)aniline (CID 15084981) is 3-(2,2,2-trifluoroethoxymethyl)aniline.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxymethyl)aniline?
The canonical SMILES for 3-(2,2,2-trifluoroethoxymethyl)aniline is Nc1cccc(COCC(F)(F)F)c1.
What is the InChIKey of 3-(2,2,2-trifluoroethoxymethyl)aniline?
The InChIKey is IQNICUMDZICMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO/c10-9(11,12)6-14-5-7-2-1-3-8(13)4-7/h1-4H,5-6,13H2.
What are the key properties of 3-(2,2,2-trifluoroethoxymethyl)aniline?
3-(2,2,2-trifluoroethoxymethyl)aniline has a molecular weight of 205.18 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxymethyl)aniline is sourced from PubChem (CID 15084981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).