2-(3,3-dimethylbutoxymethyl)-3-fluoroaniline

C13H20FNO — CID 66232681

IUPAC2-(3,3-dimethylbutoxymethyl)-3-fluoroaniline
SMILESCC(C)(C)CCOCc1c(N)cccc1F
InChIInChI=1S/C13H20FNO/c1-13(2,3)7-8-16-9-10-11(14)5-4-6-12(10)15/h4-6H,7-9,15H2,1-3H3
InChIKeyZUGTUTJIYQPVMN-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.36
Rot. Bonds4

About 2-(3,3-dimethylbutoxymethyl)-3-fluoroaniline

2-(3,3-dimethylbutoxymethyl)-3-fluoroaniline (PubChem CID 66232681) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxymethyl)-3-fluoroaniline.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxymethyl)-3-fluoroaniline
PubChem CID66232681
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name2-(3,3-dimethylbutoxymethyl)-3-fluoroaniline
SMILESCC(C)(C)CCOCc1c(N)cccc1F
InChIInChI=1S/C13H20FNO/c1-13(2,3)7-8-16-9-10-11(14)5-4-6-12(10)15/h4-6H,7-9,15H2,1-3H3
InChIKeyZUGTUTJIYQPVMN-UHFFFAOYSA-N
XLogP3.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxymethyl)-3-fluoroaniline?
The IUPAC name of 2-(3,3-dimethylbutoxymethyl)-3-fluoroaniline (CID 66232681) is 2-(3,3-dimethylbutoxymethyl)-3-fluoroaniline.
What is the SMILES notation for 2-(3,3-dimethylbutoxymethyl)-3-fluoroaniline?
The canonical SMILES for 2-(3,3-dimethylbutoxymethyl)-3-fluoroaniline is CC(C)(C)CCOCc1c(N)cccc1F.
What is the InChIKey of 2-(3,3-dimethylbutoxymethyl)-3-fluoroaniline?
The InChIKey is ZUGTUTJIYQPVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO/c1-13(2,3)7-8-16-9-10-11(14)5-4-6-12(10)15/h4-6H,7-9,15H2,1-3H3.
What are the key properties of 2-(3,3-dimethylbutoxymethyl)-3-fluoroaniline?
2-(3,3-dimethylbutoxymethyl)-3-fluoroaniline has a molecular weight of 225.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxymethyl)-3-fluoroaniline is sourced from PubChem (CID 66232681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).