1-(2,2-difluoroethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine

C11H21F2N3 — CID 109469866

IUPAC1-(2,2-difluoroethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
SMILESCCC1(CN/C(=N/C)NCC(F)F)CCC1
InChIInChI=1S/C11H21F2N3/c1-3-11(5-4-6-11)8-16-10(14-2)15-7-9(12)13/h9H,3-8H2,1-2H3,(H2,14,15,16)
InChIKeySHMMTARHDUPPGY-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.00
Rot. Bonds5

About 1-(2,2-difluoroethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine

1-(2,2-difluoroethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine (PubChem CID 109469866) has the molecular formula C11H21F2N3 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
PubChem CID109469866
Molecular FormulaC11H21F2N3
Molecular Weight233.31 g/mol
Exact Mass233.17
IUPAC Name1-(2,2-difluoroethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
SMILESCCC1(CN/C(=N/C)NCC(F)F)CCC1
InChIInChI=1S/C11H21F2N3/c1-3-11(5-4-6-11)8-16-10(14-2)15-7-9(12)13/h9H,3-8H2,1-2H3,(H2,14,15,16)
InChIKeySHMMTARHDUPPGY-UHFFFAOYSA-N
XLogP2.00
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
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)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(2,2-difluoroethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine (CID 109469866) is 1-(2,2-difluoroethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine is CCC1(CN/C(=N/C)NCC(F)F)CCC1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
The InChIKey is SHMMTARHDUPPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2N3/c1-3-11(5-4-6-11)8-16-10(14-2)15-7-9(12)13/h9H,3-8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(2,2-difluoroethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine?
1-(2,2-difluoroethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine has a molecular weight of 233.31 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine is sourced from PubChem (CID 109469866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).