1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine

C12H21F2N5 — CID 110944014

IUPAC1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NC(C)CC
InChIInChI=1S/C12H21F2N5/c1-4-9(3)18-12(15-5-2)17-8-10-16-6-7-19(10)11(13)14/h6-7,9,11H,4-5,8H2,1-3H3,(H2,15,17,18)
InChIKeyGMWVFIAVZKUFCR-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.13
Rot. Bonds6

About 1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine

1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine (PubChem CID 110944014) has the molecular formula C12H21F2N5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
PubChem CID110944014
Molecular FormulaC12H21F2N5
Molecular Weight273.33 g/mol
Exact Mass273.18
IUPAC Name1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NC(C)CC
InChIInChI=1S/C12H21F2N5/c1-4-9(3)18-12(15-5-2)17-8-10-16-6-7-19(10)11(13)14/h6-7,9,11H,4-5,8H2,1-3H3,(H2,15,17,18)
InChIKeyGMWVFIAVZKUFCR-UHFFFAOYSA-N
XLogP2.13
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 110921032
1-cyclohexyl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide
CID 110957619
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine
CID 111357016
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021166
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256010
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine
CID 111233663
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401250
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111261303
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276891
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348049
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493871
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
CID 111685110

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
The IUPAC name of 1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine (CID 110944014) is 1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1nccn1C(F)F)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
The InChIKey is GMWVFIAVZKUFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N5/c1-4-9(3)18-12(15-5-2)17-8-10-16-6-7-19(10)11(13)14/h6-7,9,11H,4-5,8H2,1-3H3,(H2,15,17,18).
What are the key properties of 1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine has a molecular weight of 273.33 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine is sourced from PubChem (CID 110944014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).