3,4-bis(2-fluoroethyl)-2-methoxyaniline

C11H15F2NO — CID 57064239

IUPAC3,4-bis(2-fluoroethyl)-2-methoxyaniline
SMILESCOc1c(N)ccc(CCF)c1CCF
InChIInChI=1S/C11H15F2NO/c1-15-11-9(5-7-13)8(4-6-12)2-3-10(11)14/h2-3H,4-7,14H2,1H3
InChIKeyQTVGLOXZAVXEDW-UHFFFAOYSA-N
MW215.24 g/mol
LogP2.30
Rot. Bonds5

About 3,4-bis(2-fluoroethyl)-2-methoxyaniline

3,4-bis(2-fluoroethyl)-2-methoxyaniline (PubChem CID 57064239) has the molecular formula C11H15F2NO and a molecular weight of 215.24 g/mol. Its IUPAC name is 3,4-bis(2-fluoroethyl)-2-methoxyaniline.

Molecular Properties

Compound Name3,4-bis(2-fluoroethyl)-2-methoxyaniline
PubChem CID57064239
Molecular FormulaC11H15F2NO
Molecular Weight215.24 g/mol
Exact Mass215.11
IUPAC Name3,4-bis(2-fluoroethyl)-2-methoxyaniline
SMILESCOc1c(N)ccc(CCF)c1CCF
InChIInChI=1S/C11H15F2NO/c1-15-11-9(5-7-13)8(4-6-12)2-3-10(11)14/h2-3H,4-7,14H2,1H3
InChIKeyQTVGLOXZAVXEDW-UHFFFAOYSA-N
XLogP2.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 52.30
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 3,4-bis(2-fluoroethyl)-2-methoxyaniline?
The IUPAC name of 3,4-bis(2-fluoroethyl)-2-methoxyaniline (CID 57064239) is 3,4-bis(2-fluoroethyl)-2-methoxyaniline.
What is the SMILES notation for 3,4-bis(2-fluoroethyl)-2-methoxyaniline?
The canonical SMILES for 3,4-bis(2-fluoroethyl)-2-methoxyaniline is COc1c(N)ccc(CCF)c1CCF.
What is the InChIKey of 3,4-bis(2-fluoroethyl)-2-methoxyaniline?
The InChIKey is QTVGLOXZAVXEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO/c1-15-11-9(5-7-13)8(4-6-12)2-3-10(11)14/h2-3H,4-7,14H2,1H3.
What are the key properties of 3,4-bis(2-fluoroethyl)-2-methoxyaniline?
3,4-bis(2-fluoroethyl)-2-methoxyaniline has a molecular weight of 215.24 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-fluoroethyl)-2-methoxyaniline is sourced from PubChem (CID 57064239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).