1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-propylimidazol-2-amine

C13H13BrF3N3O — CID 107336932

IUPAC1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-propylimidazol-2-amine
SMILESCCCNc1nccn1-c1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H13BrF3N3O/c1-2-5-18-12-19-6-7-20(12)9-3-4-11(10(14)8-9)21-13(15,16)17/h3-4,6-8H,2,5H2,1H3,(H,18,19)
InChIKeyKJJHWZXXGFHTKP-UHFFFAOYSA-N
MW364.17 g/mol
LogP4.36
Rot. Bonds5

About 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-propylimidazol-2-amine

1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-propylimidazol-2-amine (PubChem CID 107336932) has the molecular formula C13H13BrF3N3O and a molecular weight of 364.17 g/mol. Its IUPAC name is 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-propylimidazol-2-amine.

Molecular Properties

Compound Name1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-propylimidazol-2-amine
PubChem CID107336932
Molecular FormulaC13H13BrF3N3O
Molecular Weight364.17 g/mol
Exact Mass363.02
IUPAC Name1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-propylimidazol-2-amine
SMILESCCCNc1nccn1-c1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H13BrF3N3O/c1-2-5-18-12-19-6-7-20(12)9-3-4-11(10(14)8-9)21-13(15,16)17/h3-4,6-8H,2,5H2,1H3,(H,18,19)
InChIKeyKJJHWZXXGFHTKP-UHFFFAOYSA-N
XLogP4.36
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-propylimidazol-2-amine?
The IUPAC name of 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-propylimidazol-2-amine (CID 107336932) is 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-propylimidazol-2-amine.
What is the SMILES notation for 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-propylimidazol-2-amine?
The canonical SMILES for 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-propylimidazol-2-amine is CCCNc1nccn1-c1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-propylimidazol-2-amine?
The InChIKey is KJJHWZXXGFHTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3O/c1-2-5-18-12-19-6-7-20(12)9-3-4-11(10(14)8-9)21-13(15,16)17/h3-4,6-8H,2,5H2,1H3,(H,18,19).
What are the key properties of 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-propylimidazol-2-amine?
1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-propylimidazol-2-amine has a molecular weight of 364.17 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-propylimidazol-2-amine is sourced from PubChem (CID 107336932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).