4-[(1-tert-butyl-3-fluoroazetidin-3-yl)methyl]aniline

C14H21FN2 — CID 118903330

IUPAC4-[(1-tert-butyl-3-fluoroazetidin-3-yl)methyl]aniline
SMILESCC(C)(C)N1CC(F)(Cc2ccc(N)cc2)C1
InChIInChI=1S/C14H21FN2/c1-13(2,3)17-9-14(15,10-17)8-11-4-6-12(16)7-5-11/h4-7H,8-10,16H2,1-3H3
InChIKeyAAHOGCWJGWBXMC-UHFFFAOYSA-N
MW236.33 g/mol
LogP2.63
Rot. Bonds2

About 4-[(1-tert-butyl-3-fluoroazetidin-3-yl)methyl]aniline

4-[(1-tert-butyl-3-fluoroazetidin-3-yl)methyl]aniline (PubChem CID 118903330) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is 4-[(1-tert-butyl-3-fluoroazetidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(1-tert-butyl-3-fluoroazetidin-3-yl)methyl]aniline
PubChem CID118903330
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC Name4-[(1-tert-butyl-3-fluoroazetidin-3-yl)methyl]aniline
SMILESCC(C)(C)N1CC(F)(Cc2ccc(N)cc2)C1
InChIInChI=1S/C14H21FN2/c1-13(2,3)17-9-14(15,10-17)8-11-4-6-12(16)7-5-11/h4-7H,8-10,16H2,1-3H3
InChIKeyAAHOGCWJGWBXMC-UHFFFAOYSA-N
XLogP2.63
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-tert-butyl-3-fluoroazetidin-3-yl)methyl]aniline?
The IUPAC name of 4-[(1-tert-butyl-3-fluoroazetidin-3-yl)methyl]aniline (CID 118903330) is 4-[(1-tert-butyl-3-fluoroazetidin-3-yl)methyl]aniline.
What is the SMILES notation for 4-[(1-tert-butyl-3-fluoroazetidin-3-yl)methyl]aniline?
The canonical SMILES for 4-[(1-tert-butyl-3-fluoroazetidin-3-yl)methyl]aniline is CC(C)(C)N1CC(F)(Cc2ccc(N)cc2)C1.
What is the InChIKey of 4-[(1-tert-butyl-3-fluoroazetidin-3-yl)methyl]aniline?
The InChIKey is AAHOGCWJGWBXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2/c1-13(2,3)17-9-14(15,10-17)8-11-4-6-12(16)7-5-11/h4-7H,8-10,16H2,1-3H3.
What are the key properties of 4-[(1-tert-butyl-3-fluoroazetidin-3-yl)methyl]aniline?
4-[(1-tert-butyl-3-fluoroazetidin-3-yl)methyl]aniline has a molecular weight of 236.33 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-tert-butyl-3-fluoroazetidin-3-yl)methyl]aniline is sourced from PubChem (CID 118903330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).