2-[(4,5-dimethylimidazol-1-yl)methyl]-5-fluoroaniline

C12H14FN3 — CID 64768036

IUPAC2-[(4,5-dimethylimidazol-1-yl)methyl]-5-fluoroaniline
SMILESCc1ncn(Cc2ccc(F)cc2N)c1C
InChIInChI=1S/C12H14FN3/c1-8-9(2)16(7-15-8)6-10-3-4-11(13)5-12(10)14/h3-5,7H,6,14H2,1-2H3
InChIKeyBSYKYRCZVVVZOA-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.27
Rot. Bonds2

About 2-[(4,5-dimethylimidazol-1-yl)methyl]-5-fluoroaniline

2-[(4,5-dimethylimidazol-1-yl)methyl]-5-fluoroaniline (PubChem CID 64768036) has the molecular formula C12H14FN3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-[(4,5-dimethylimidazol-1-yl)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(4,5-dimethylimidazol-1-yl)methyl]-5-fluoroaniline
PubChem CID64768036
Molecular FormulaC12H14FN3
Molecular Weight219.26 g/mol
Exact Mass219.12
IUPAC Name2-[(4,5-dimethylimidazol-1-yl)methyl]-5-fluoroaniline
SMILESCc1ncn(Cc2ccc(F)cc2N)c1C
InChIInChI=1S/C12H14FN3/c1-8-9(2)16(7-15-8)6-10-3-4-11(13)5-12(10)14/h3-5,7H,6,14H2,1-2H3
InChIKeyBSYKYRCZVVVZOA-UHFFFAOYSA-N
XLogP2.27
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.27
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 2-[(4,5-dimethylimidazol-1-yl)methyl]-5-fluoroaniline?
The IUPAC name of 2-[(4,5-dimethylimidazol-1-yl)methyl]-5-fluoroaniline (CID 64768036) is 2-[(4,5-dimethylimidazol-1-yl)methyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(4,5-dimethylimidazol-1-yl)methyl]-5-fluoroaniline?
The canonical SMILES for 2-[(4,5-dimethylimidazol-1-yl)methyl]-5-fluoroaniline is Cc1ncn(Cc2ccc(F)cc2N)c1C.
What is the InChIKey of 2-[(4,5-dimethylimidazol-1-yl)methyl]-5-fluoroaniline?
The InChIKey is BSYKYRCZVVVZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3/c1-8-9(2)16(7-15-8)6-10-3-4-11(13)5-12(10)14/h3-5,7H,6,14H2,1-2H3.
What are the key properties of 2-[(4,5-dimethylimidazol-1-yl)methyl]-5-fluoroaniline?
2-[(4,5-dimethylimidazol-1-yl)methyl]-5-fluoroaniline has a molecular weight of 219.26 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethylimidazol-1-yl)methyl]-5-fluoroaniline is sourced from PubChem (CID 64768036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).