1-[(3,4,5-trifluorocyclohepta-1,3,5-trien-1-yl)methyl]imidazol-4-amine

C11H10F3N3 — CID 142384164

IUPAC1-[(3,4,5-trifluorocyclohepta-1,3,5-trien-1-yl)methyl]imidazol-4-amine
SMILESNc1cn(CC2=CC(F)=C(F)C(F)=CC2)cn1
InChIInChI=1S/C11H10F3N3/c12-8-2-1-7(3-9(13)11(8)14)4-17-5-10(15)16-6-17/h2-3,5-6H,1,4,15H2
InChIKeyIIZBDBIWVBPMEU-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.80
Rot. Bonds2

About 1-[(3,4,5-trifluorocyclohepta-1,3,5-trien-1-yl)methyl]imidazol-4-amine

1-[(3,4,5-trifluorocyclohepta-1,3,5-trien-1-yl)methyl]imidazol-4-amine (PubChem CID 142384164) has the molecular formula C11H10F3N3 and a molecular weight of 241.22 g/mol. Its IUPAC name is 1-[(3,4,5-trifluorocyclohepta-1,3,5-trien-1-yl)methyl]imidazol-4-amine.

Molecular Properties

Compound Name1-[(3,4,5-trifluorocyclohepta-1,3,5-trien-1-yl)methyl]imidazol-4-amine
PubChem CID142384164
Molecular FormulaC11H10F3N3
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name1-[(3,4,5-trifluorocyclohepta-1,3,5-trien-1-yl)methyl]imidazol-4-amine
SMILESNc1cn(CC2=CC(F)=C(F)C(F)=CC2)cn1
InChIInChI=1S/C11H10F3N3/c12-8-2-1-7(3-9(13)11(8)14)4-17-5-10(15)16-6-17/h2-3,5-6H,1,4,15H2
InChIKeyIIZBDBIWVBPMEU-UHFFFAOYSA-N
XLogP2.80
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4,5-trifluorocyclohepta-1,3,5-trien-1-yl)methyl]imidazol-4-amine?
The IUPAC name of 1-[(3,4,5-trifluorocyclohepta-1,3,5-trien-1-yl)methyl]imidazol-4-amine (CID 142384164) is 1-[(3,4,5-trifluorocyclohepta-1,3,5-trien-1-yl)methyl]imidazol-4-amine.
What is the SMILES notation for 1-[(3,4,5-trifluorocyclohepta-1,3,5-trien-1-yl)methyl]imidazol-4-amine?
The canonical SMILES for 1-[(3,4,5-trifluorocyclohepta-1,3,5-trien-1-yl)methyl]imidazol-4-amine is Nc1cn(CC2=CC(F)=C(F)C(F)=CC2)cn1.
What is the InChIKey of 1-[(3,4,5-trifluorocyclohepta-1,3,5-trien-1-yl)methyl]imidazol-4-amine?
The InChIKey is IIZBDBIWVBPMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3/c12-8-2-1-7(3-9(13)11(8)14)4-17-5-10(15)16-6-17/h2-3,5-6H,1,4,15H2.
What are the key properties of 1-[(3,4,5-trifluorocyclohepta-1,3,5-trien-1-yl)methyl]imidazol-4-amine?
1-[(3,4,5-trifluorocyclohepta-1,3,5-trien-1-yl)methyl]imidazol-4-amine has a molecular weight of 241.22 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4,5-trifluorocyclohepta-1,3,5-trien-1-yl)methyl]imidazol-4-amine is sourced from PubChem (CID 142384164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).