4-(3-ethoxyazetidin-1-yl)-3,5-difluoroaniline

C11H14F2N2O — CID 69387704

IUPAC4-(3-ethoxyazetidin-1-yl)-3,5-difluoroaniline
SMILESCCOC1CN(c2c(F)cc(N)cc2F)C1
InChIInChI=1S/C11H14F2N2O/c1-2-16-8-5-15(6-8)11-9(12)3-7(14)4-10(11)13/h3-4,8H,2,5-6,14H2,1H3
InChIKeyCMNQTHCRLIGRRX-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.77
Rot. Bonds3

About 4-(3-ethoxyazetidin-1-yl)-3,5-difluoroaniline

4-(3-ethoxyazetidin-1-yl)-3,5-difluoroaniline (PubChem CID 69387704) has the molecular formula C11H14F2N2O and a molecular weight of 228.24 g/mol. Its IUPAC name is 4-(3-ethoxyazetidin-1-yl)-3,5-difluoroaniline.

Molecular Properties

Compound Name4-(3-ethoxyazetidin-1-yl)-3,5-difluoroaniline
PubChem CID69387704
Molecular FormulaC11H14F2N2O
Molecular Weight228.24 g/mol
Exact Mass228.11
IUPAC Name4-(3-ethoxyazetidin-1-yl)-3,5-difluoroaniline
SMILESCCOC1CN(c2c(F)cc(N)cc2F)C1
InChIInChI=1S/C11H14F2N2O/c1-2-16-8-5-15(6-8)11-9(12)3-7(14)4-10(11)13/h3-4,8H,2,5-6,14H2,1H3
InChIKeyCMNQTHCRLIGRRX-UHFFFAOYSA-N
XLogP1.77
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxyazetidin-1-yl)-3,5-difluoroaniline?
The IUPAC name of 4-(3-ethoxyazetidin-1-yl)-3,5-difluoroaniline (CID 69387704) is 4-(3-ethoxyazetidin-1-yl)-3,5-difluoroaniline.
What is the SMILES notation for 4-(3-ethoxyazetidin-1-yl)-3,5-difluoroaniline?
The canonical SMILES for 4-(3-ethoxyazetidin-1-yl)-3,5-difluoroaniline is CCOC1CN(c2c(F)cc(N)cc2F)C1.
What is the InChIKey of 4-(3-ethoxyazetidin-1-yl)-3,5-difluoroaniline?
The InChIKey is CMNQTHCRLIGRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O/c1-2-16-8-5-15(6-8)11-9(12)3-7(14)4-10(11)13/h3-4,8H,2,5-6,14H2,1H3.
What are the key properties of 4-(3-ethoxyazetidin-1-yl)-3,5-difluoroaniline?
4-(3-ethoxyazetidin-1-yl)-3,5-difluoroaniline has a molecular weight of 228.24 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxyazetidin-1-yl)-3,5-difluoroaniline is sourced from PubChem (CID 69387704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).