1-(2,2-difluoroethyl)-1-methyl-2-propylguanidine

C7H15F2N3 — CID 115629707

IUPAC1-(2,2-difluoroethyl)-1-methyl-2-propylguanidine
SMILESCCC/N=C(\N)N(C)CC(F)F
InChIInChI=1S/C7H15F2N3/c1-3-4-11-7(10)12(2)5-6(8)9/h6H,3-5H2,1-2H3,(H2,10,11)
InChIKeyYBJAPKZIHCPVEM-UHFFFAOYSA-N
MW179.21 g/mol
LogP0.91
Rot. Bonds4

About 1-(2,2-difluoroethyl)-1-methyl-2-propylguanidine

1-(2,2-difluoroethyl)-1-methyl-2-propylguanidine (PubChem CID 115629707) has the molecular formula C7H15F2N3 and a molecular weight of 179.21 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-1-methyl-2-propylguanidine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-1-methyl-2-propylguanidine
PubChem CID115629707
Molecular FormulaC7H15F2N3
Molecular Weight179.21 g/mol
Exact Mass179.12
IUPAC Name1-(2,2-difluoroethyl)-1-methyl-2-propylguanidine
SMILESCCC/N=C(\N)N(C)CC(F)F
InChIInChI=1S/C7H15F2N3/c1-3-4-11-7(10)12(2)5-6(8)9/h6H,3-5H2,1-2H3,(H2,10,11)
InChIKeyYBJAPKZIHCPVEM-UHFFFAOYSA-N
XLogP0.91
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.21
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(2,2-difluoroethyl)-1-methyl-2-propylguanidine?
The IUPAC name of 1-(2,2-difluoroethyl)-1-methyl-2-propylguanidine (CID 115629707) is 1-(2,2-difluoroethyl)-1-methyl-2-propylguanidine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-1-methyl-2-propylguanidine?
The canonical SMILES for 1-(2,2-difluoroethyl)-1-methyl-2-propylguanidine is CCC/N=C(\N)N(C)CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-1-methyl-2-propylguanidine?
The InChIKey is YBJAPKZIHCPVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F2N3/c1-3-4-11-7(10)12(2)5-6(8)9/h6H,3-5H2,1-2H3,(H2,10,11).
What are the key properties of 1-(2,2-difluoroethyl)-1-methyl-2-propylguanidine?
1-(2,2-difluoroethyl)-1-methyl-2-propylguanidine has a molecular weight of 179.21 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-1-methyl-2-propylguanidine is sourced from PubChem (CID 115629707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).