4-(4-tert-butylimidazol-1-yl)-3-fluoroaniline

C13H16FN3 — CID 82513179

IUPAC4-(4-tert-butylimidazol-1-yl)-3-fluoroaniline
SMILESCC(C)(C)c1cn(-c2ccc(N)cc2F)cn1
InChIInChI=1S/C13H16FN3/c1-13(2,3)12-7-17(8-16-12)11-5-4-9(15)6-10(11)14/h4-8H,15H2,1-3H3
InChIKeyNVASRVPSXHRHQN-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.89
Rot. Bonds1

About 4-(4-tert-butylimidazol-1-yl)-3-fluoroaniline

4-(4-tert-butylimidazol-1-yl)-3-fluoroaniline (PubChem CID 82513179) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-(4-tert-butylimidazol-1-yl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(4-tert-butylimidazol-1-yl)-3-fluoroaniline
PubChem CID82513179
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name4-(4-tert-butylimidazol-1-yl)-3-fluoroaniline
SMILESCC(C)(C)c1cn(-c2ccc(N)cc2F)cn1
InChIInChI=1S/C13H16FN3/c1-13(2,3)12-7-17(8-16-12)11-5-4-9(15)6-10(11)14/h4-8H,15H2,1-3H3
InChIKeyNVASRVPSXHRHQN-UHFFFAOYSA-N
XLogP2.89
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylimidazol-1-yl)-3-fluoroaniline?
The IUPAC name of 4-(4-tert-butylimidazol-1-yl)-3-fluoroaniline (CID 82513179) is 4-(4-tert-butylimidazol-1-yl)-3-fluoroaniline.
What is the SMILES notation for 4-(4-tert-butylimidazol-1-yl)-3-fluoroaniline?
The canonical SMILES for 4-(4-tert-butylimidazol-1-yl)-3-fluoroaniline is CC(C)(C)c1cn(-c2ccc(N)cc2F)cn1.
What is the InChIKey of 4-(4-tert-butylimidazol-1-yl)-3-fluoroaniline?
The InChIKey is NVASRVPSXHRHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-13(2,3)12-7-17(8-16-12)11-5-4-9(15)6-10(11)14/h4-8H,15H2,1-3H3.
What are the key properties of 4-(4-tert-butylimidazol-1-yl)-3-fluoroaniline?
4-(4-tert-butylimidazol-1-yl)-3-fluoroaniline has a molecular weight of 233.29 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylimidazol-1-yl)-3-fluoroaniline is sourced from PubChem (CID 82513179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).