2-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-diamine

C9H15F3N4 — CID 114997058

IUPAC2-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-diamine
SMILESCCCN(CC(F)(F)F)c1nc(C)[nH]c1N
InChIInChI=1S/C9H15F3N4/c1-3-4-16(5-9(10,11)12)8-7(13)14-6(2)15-8/h3-5,13H2,1-2H3,(H,14,15)
InChIKeyBQRVNABKRYMAHF-UHFFFAOYSA-N
MW236.24 g/mol
LogP2.08
Rot. Bonds4

About 2-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-diamine

2-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-diamine (PubChem CID 114997058) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is 2-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-diamine.

Molecular Properties

Compound Name2-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-diamine
PubChem CID114997058
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC Name2-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-diamine
SMILESCCCN(CC(F)(F)F)c1nc(C)[nH]c1N
InChIInChI=1S/C9H15F3N4/c1-3-4-16(5-9(10,11)12)8-7(13)14-6(2)15-8/h3-5,13H2,1-2H3,(H,14,15)
InChIKeyBQRVNABKRYMAHF-UHFFFAOYSA-N
XLogP2.08
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-diamine?
The IUPAC name of 2-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-diamine (CID 114997058) is 2-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-diamine.
What is the SMILES notation for 2-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-diamine?
The canonical SMILES for 2-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-diamine is CCCN(CC(F)(F)F)c1nc(C)[nH]c1N.
What is the InChIKey of 2-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-diamine?
The InChIKey is BQRVNABKRYMAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4/c1-3-4-16(5-9(10,11)12)8-7(13)14-6(2)15-8/h3-5,13H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-diamine?
2-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-diamine has a molecular weight of 236.24 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-diamine is sourced from PubChem (CID 114997058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).