1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine

C12H15F2N5O — CID 119151137

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccoc1)NCc1nccn1C(F)F
InChIInChI=1S/C12H15F2N5O/c1-15-12(17-6-9-2-5-20-8-9)18-7-10-16-3-4-19(10)11(13)14/h2-5,8,11H,6-7H2,1H3,(H2,15,17,18)
InChIKeyQLOAQOODOGGENE-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.74
Rot. Bonds5

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine (PubChem CID 119151137) has the molecular formula C12H15F2N5O and a molecular weight of 283.28 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine
PubChem CID119151137
Molecular FormulaC12H15F2N5O
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccoc1)NCc1nccn1C(F)F
InChIInChI=1S/C12H15F2N5O/c1-15-12(17-6-9-2-5-20-8-9)18-7-10-16-3-4-19(10)11(13)14/h2-5,8,11H,6-7H2,1H3,(H2,15,17,18)
InChIKeyQLOAQOODOGGENE-UHFFFAOYSA-N
XLogP1.74
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine (CID 119151137) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine is C/N=C(\NCc1ccoc1)NCc1nccn1C(F)F.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine?
The InChIKey is QLOAQOODOGGENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N5O/c1-15-12(17-6-9-2-5-20-8-9)18-7-10-16-3-4-19(10)11(13)14/h2-5,8,11H,6-7H2,1H3,(H2,15,17,18).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine has a molecular weight of 283.28 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 119151137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).