5-(3-tert-butylazetidin-1-yl)-2-fluoroaniline

C13H19FN2 — CID 79678146

IUPAC5-(3-tert-butylazetidin-1-yl)-2-fluoroaniline
SMILESCC(C)(C)C1CN(c2ccc(F)c(N)c2)C1
InChIInChI=1S/C13H19FN2/c1-13(2,3)9-7-16(8-9)10-4-5-11(14)12(15)6-10/h4-6,9H,7-8,15H2,1-3H3
InChIKeyVLLZPYYWXOUKPA-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.89
Rot. Bonds1

About 5-(3-tert-butylazetidin-1-yl)-2-fluoroaniline

5-(3-tert-butylazetidin-1-yl)-2-fluoroaniline (PubChem CID 79678146) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 5-(3-tert-butylazetidin-1-yl)-2-fluoroaniline.

Molecular Properties

Compound Name5-(3-tert-butylazetidin-1-yl)-2-fluoroaniline
PubChem CID79678146
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name5-(3-tert-butylazetidin-1-yl)-2-fluoroaniline
SMILESCC(C)(C)C1CN(c2ccc(F)c(N)c2)C1
InChIInChI=1S/C13H19FN2/c1-13(2,3)9-7-16(8-9)10-4-5-11(14)12(15)6-10/h4-6,9H,7-8,15H2,1-3H3
InChIKeyVLLZPYYWXOUKPA-UHFFFAOYSA-N
XLogP2.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.89
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 5-(3-tert-butylazetidin-1-yl)-2-fluoroaniline?
The IUPAC name of 5-(3-tert-butylazetidin-1-yl)-2-fluoroaniline (CID 79678146) is 5-(3-tert-butylazetidin-1-yl)-2-fluoroaniline.
What is the SMILES notation for 5-(3-tert-butylazetidin-1-yl)-2-fluoroaniline?
The canonical SMILES for 5-(3-tert-butylazetidin-1-yl)-2-fluoroaniline is CC(C)(C)C1CN(c2ccc(F)c(N)c2)C1.
What is the InChIKey of 5-(3-tert-butylazetidin-1-yl)-2-fluoroaniline?
The InChIKey is VLLZPYYWXOUKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-13(2,3)9-7-16(8-9)10-4-5-11(14)12(15)6-10/h4-6,9H,7-8,15H2,1-3H3.
What are the key properties of 5-(3-tert-butylazetidin-1-yl)-2-fluoroaniline?
5-(3-tert-butylazetidin-1-yl)-2-fluoroaniline has a molecular weight of 222.31 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butylazetidin-1-yl)-2-fluoroaniline is sourced from PubChem (CID 79678146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).