3-fluoro-4-(3-methoxyazetidin-1-yl)aniline

C10H13FN2O — CID 71777908

IUPAC3-fluoro-4-(3-methoxyazetidin-1-yl)aniline
SMILESCOC1CN(c2ccc(N)cc2F)C1
InChIInChI=1S/C10H13FN2O/c1-14-8-5-13(6-8)10-3-2-7(12)4-9(10)11/h2-4,8H,5-6,12H2,1H3
InChIKeyCZDAYIUZGBJHTB-UHFFFAOYSA-N
MW196.22 g/mol
LogP1.24
Rot. Bonds2

About 3-fluoro-4-(3-methoxyazetidin-1-yl)aniline

3-fluoro-4-(3-methoxyazetidin-1-yl)aniline (PubChem CID 71777908) has the molecular formula C10H13FN2O and a molecular weight of 196.22 g/mol. Its IUPAC name is 3-fluoro-4-(3-methoxyazetidin-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(3-methoxyazetidin-1-yl)aniline
PubChem CID71777908
Molecular FormulaC10H13FN2O
Molecular Weight196.22 g/mol
Exact Mass196.10
IUPAC Name3-fluoro-4-(3-methoxyazetidin-1-yl)aniline
SMILESCOC1CN(c2ccc(N)cc2F)C1
InChIInChI=1S/C10H13FN2O/c1-14-8-5-13(6-8)10-3-2-7(12)4-9(10)11/h2-4,8H,5-6,12H2,1H3
InChIKeyCZDAYIUZGBJHTB-UHFFFAOYSA-N
XLogP1.24
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 51.24
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-fluoro-4-(3-methoxyazetidin-1-yl)aniline?
The IUPAC name of 3-fluoro-4-(3-methoxyazetidin-1-yl)aniline (CID 71777908) is 3-fluoro-4-(3-methoxyazetidin-1-yl)aniline.
What is the SMILES notation for 3-fluoro-4-(3-methoxyazetidin-1-yl)aniline?
The canonical SMILES for 3-fluoro-4-(3-methoxyazetidin-1-yl)aniline is COC1CN(c2ccc(N)cc2F)C1.
What is the InChIKey of 3-fluoro-4-(3-methoxyazetidin-1-yl)aniline?
The InChIKey is CZDAYIUZGBJHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O/c1-14-8-5-13(6-8)10-3-2-7(12)4-9(10)11/h2-4,8H,5-6,12H2,1H3.
What are the key properties of 3-fluoro-4-(3-methoxyazetidin-1-yl)aniline?
3-fluoro-4-(3-methoxyazetidin-1-yl)aniline has a molecular weight of 196.22 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methoxyazetidin-1-yl)aniline is sourced from PubChem (CID 71777908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).