3-(3,3-diethylazetidin-1-yl)-4-fluoroaniline

C13H19FN2 — CID 79678452

IUPAC3-(3,3-diethylazetidin-1-yl)-4-fluoroaniline
SMILESCCC1(CC)CN(c2cc(N)ccc2F)C1
InChIInChI=1S/C13H19FN2/c1-3-13(4-2)8-16(9-13)12-7-10(15)5-6-11(12)14/h5-7H,3-4,8-9,15H2,1-2H3
InChIKeyNHWMXOHMHNKXQL-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.03
Rot. Bonds3

About 3-(3,3-diethylazetidin-1-yl)-4-fluoroaniline

3-(3,3-diethylazetidin-1-yl)-4-fluoroaniline (PubChem CID 79678452) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-(3,3-diethylazetidin-1-yl)-4-fluoroaniline.

Molecular Properties

Compound Name3-(3,3-diethylazetidin-1-yl)-4-fluoroaniline
PubChem CID79678452
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name3-(3,3-diethylazetidin-1-yl)-4-fluoroaniline
SMILESCCC1(CC)CN(c2cc(N)ccc2F)C1
InChIInChI=1S/C13H19FN2/c1-3-13(4-2)8-16(9-13)12-7-10(15)5-6-11(12)14/h5-7H,3-4,8-9,15H2,1-2H3
InChIKeyNHWMXOHMHNKXQL-UHFFFAOYSA-N
XLogP3.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.03
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-(3,3-diethylazetidin-1-yl)-4-fluoroaniline?
The IUPAC name of 3-(3,3-diethylazetidin-1-yl)-4-fluoroaniline (CID 79678452) is 3-(3,3-diethylazetidin-1-yl)-4-fluoroaniline.
What is the SMILES notation for 3-(3,3-diethylazetidin-1-yl)-4-fluoroaniline?
The canonical SMILES for 3-(3,3-diethylazetidin-1-yl)-4-fluoroaniline is CCC1(CC)CN(c2cc(N)ccc2F)C1.
What is the InChIKey of 3-(3,3-diethylazetidin-1-yl)-4-fluoroaniline?
The InChIKey is NHWMXOHMHNKXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-3-13(4-2)8-16(9-13)12-7-10(15)5-6-11(12)14/h5-7H,3-4,8-9,15H2,1-2H3.
What are the key properties of 3-(3,3-diethylazetidin-1-yl)-4-fluoroaniline?
3-(3,3-diethylazetidin-1-yl)-4-fluoroaniline has a molecular weight of 222.31 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethylazetidin-1-yl)-4-fluoroaniline is sourced from PubChem (CID 79678452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).