3-(1,1-difluoroethoxymethyl)aniline

C9H11F2NO — CID 68640561

IUPAC3-(1,1-difluoroethoxymethyl)aniline
SMILESCC(F)(F)OCc1cccc(N)c1
InChIInChI=1S/C9H11F2NO/c1-9(10,11)13-6-7-3-2-4-8(12)5-7/h2-5H,6,12H2,1H3
InChIKeyFGOSBTCDRXSMLY-UHFFFAOYSA-N
MW187.19 g/mol
LogP2.40
Rot. Bonds3

About 3-(1,1-difluoroethoxymethyl)aniline

3-(1,1-difluoroethoxymethyl)aniline (PubChem CID 68640561) has the molecular formula C9H11F2NO and a molecular weight of 187.19 g/mol. Its IUPAC name is 3-(1,1-difluoroethoxymethyl)aniline.

Molecular Properties

Compound Name3-(1,1-difluoroethoxymethyl)aniline
PubChem CID68640561
Molecular FormulaC9H11F2NO
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name3-(1,1-difluoroethoxymethyl)aniline
SMILESCC(F)(F)OCc1cccc(N)c1
InChIInChI=1S/C9H11F2NO/c1-9(10,11)13-6-7-3-2-4-8(12)5-7/h2-5H,6,12H2,1H3
InChIKeyFGOSBTCDRXSMLY-UHFFFAOYSA-N
XLogP2.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 52.40
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-(1,1-difluoroethoxymethyl)aniline?
The IUPAC name of 3-(1,1-difluoroethoxymethyl)aniline (CID 68640561) is 3-(1,1-difluoroethoxymethyl)aniline.
What is the SMILES notation for 3-(1,1-difluoroethoxymethyl)aniline?
The canonical SMILES for 3-(1,1-difluoroethoxymethyl)aniline is CC(F)(F)OCc1cccc(N)c1.
What is the InChIKey of 3-(1,1-difluoroethoxymethyl)aniline?
The InChIKey is FGOSBTCDRXSMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO/c1-9(10,11)13-6-7-3-2-4-8(12)5-7/h2-5H,6,12H2,1H3.
What are the key properties of 3-(1,1-difluoroethoxymethyl)aniline?
3-(1,1-difluoroethoxymethyl)aniline has a molecular weight of 187.19 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethoxymethyl)aniline is sourced from PubChem (CID 68640561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).