3-fluoro-5-(2-methylazetidin-1-yl)aniline

C10H13FN2 — CID 107335478

IUPAC3-fluoro-5-(2-methylazetidin-1-yl)aniline
SMILESCC1CCN1c1cc(N)cc(F)c1
InChIInChI=1S/C10H13FN2/c1-7-2-3-13(7)10-5-8(11)4-9(12)6-10/h4-7H,2-3,12H2,1H3
InChIKeyCEXJNPQLYSTESJ-UHFFFAOYSA-N
MW180.23 g/mol
LogP2.01
Rot. Bonds1

About 3-fluoro-5-(2-methylazetidin-1-yl)aniline

3-fluoro-5-(2-methylazetidin-1-yl)aniline (PubChem CID 107335478) has the molecular formula C10H13FN2 and a molecular weight of 180.23 g/mol. Its IUPAC name is 3-fluoro-5-(2-methylazetidin-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-5-(2-methylazetidin-1-yl)aniline
PubChem CID107335478
Molecular FormulaC10H13FN2
Molecular Weight180.23 g/mol
Exact Mass180.11
IUPAC Name3-fluoro-5-(2-methylazetidin-1-yl)aniline
SMILESCC1CCN1c1cc(N)cc(F)c1
InChIInChI=1S/C10H13FN2/c1-7-2-3-13(7)10-5-8(11)4-9(12)6-10/h4-7H,2-3,12H2,1H3
InChIKeyCEXJNPQLYSTESJ-UHFFFAOYSA-N
XLogP2.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.01
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-fluoro-5-(2-methylazetidin-1-yl)aniline?
The IUPAC name of 3-fluoro-5-(2-methylazetidin-1-yl)aniline (CID 107335478) is 3-fluoro-5-(2-methylazetidin-1-yl)aniline.
What is the SMILES notation for 3-fluoro-5-(2-methylazetidin-1-yl)aniline?
The canonical SMILES for 3-fluoro-5-(2-methylazetidin-1-yl)aniline is CC1CCN1c1cc(N)cc(F)c1.
What is the InChIKey of 3-fluoro-5-(2-methylazetidin-1-yl)aniline?
The InChIKey is CEXJNPQLYSTESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2/c1-7-2-3-13(7)10-5-8(11)4-9(12)6-10/h4-7H,2-3,12H2,1H3.
What are the key properties of 3-fluoro-5-(2-methylazetidin-1-yl)aniline?
3-fluoro-5-(2-methylazetidin-1-yl)aniline has a molecular weight of 180.23 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2-methylazetidin-1-yl)aniline is sourced from PubChem (CID 107335478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).