3,5-difluoro-4-(3-methoxy-3-methylazetidin-1-yl)aniline

C11H14F2N2O — CID 69385845

IUPAC3,5-difluoro-4-(3-methoxy-3-methylazetidin-1-yl)aniline
SMILESCOC1(C)CN(c2c(F)cc(N)cc2F)C1
InChIInChI=1S/C11H14F2N2O/c1-11(16-2)5-15(6-11)10-8(12)3-7(14)4-9(10)13/h3-4H,5-6,14H2,1-2H3
InChIKeyPGBLPQBAHHDWMO-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.77
Rot. Bonds2

About 3,5-difluoro-4-(3-methoxy-3-methylazetidin-1-yl)aniline

3,5-difluoro-4-(3-methoxy-3-methylazetidin-1-yl)aniline (PubChem CID 69385845) has the molecular formula C11H14F2N2O and a molecular weight of 228.24 g/mol. Its IUPAC name is 3,5-difluoro-4-(3-methoxy-3-methylazetidin-1-yl)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(3-methoxy-3-methylazetidin-1-yl)aniline
PubChem CID69385845
Molecular FormulaC11H14F2N2O
Molecular Weight228.24 g/mol
Exact Mass228.11
IUPAC Name3,5-difluoro-4-(3-methoxy-3-methylazetidin-1-yl)aniline
SMILESCOC1(C)CN(c2c(F)cc(N)cc2F)C1
InChIInChI=1S/C11H14F2N2O/c1-11(16-2)5-15(6-11)10-8(12)3-7(14)4-9(10)13/h3-4H,5-6,14H2,1-2H3
InChIKeyPGBLPQBAHHDWMO-UHFFFAOYSA-N
XLogP1.77
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 3,5-difluoro-4-(3-methoxy-3-methylazetidin-1-yl)aniline?
The IUPAC name of 3,5-difluoro-4-(3-methoxy-3-methylazetidin-1-yl)aniline (CID 69385845) is 3,5-difluoro-4-(3-methoxy-3-methylazetidin-1-yl)aniline.
What is the SMILES notation for 3,5-difluoro-4-(3-methoxy-3-methylazetidin-1-yl)aniline?
The canonical SMILES for 3,5-difluoro-4-(3-methoxy-3-methylazetidin-1-yl)aniline is COC1(C)CN(c2c(F)cc(N)cc2F)C1.
What is the InChIKey of 3,5-difluoro-4-(3-methoxy-3-methylazetidin-1-yl)aniline?
The InChIKey is PGBLPQBAHHDWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O/c1-11(16-2)5-15(6-11)10-8(12)3-7(14)4-9(10)13/h3-4H,5-6,14H2,1-2H3.
What are the key properties of 3,5-difluoro-4-(3-methoxy-3-methylazetidin-1-yl)aniline?
3,5-difluoro-4-(3-methoxy-3-methylazetidin-1-yl)aniline has a molecular weight of 228.24 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(3-methoxy-3-methylazetidin-1-yl)aniline is sourced from PubChem (CID 69385845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).