2-(2,2-difluoroethyl)-1-(6-methylheptan-2-yl)guanidine

C11H23F2N3 — CID 111757715

IUPAC2-(2,2-difluoroethyl)-1-(6-methylheptan-2-yl)guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/CC(F)F
InChIInChI=1S/C11H23F2N3/c1-8(2)5-4-6-9(3)16-11(14)15-7-10(12)13/h8-10H,4-7H2,1-3H3,(H3,14,15,16)
InChIKeyULNZIEGMTVOQIL-UHFFFAOYSA-N
MW235.32 g/mol
LogP2.37
Rot. Bonds7

About 2-(2,2-difluoroethyl)-1-(6-methylheptan-2-yl)guanidine

2-(2,2-difluoroethyl)-1-(6-methylheptan-2-yl)guanidine (PubChem CID 111757715) has the molecular formula C11H23F2N3 and a molecular weight of 235.32 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-1-(6-methylheptan-2-yl)guanidine.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-1-(6-methylheptan-2-yl)guanidine
PubChem CID111757715
Molecular FormulaC11H23F2N3
Molecular Weight235.32 g/mol
Exact Mass235.19
IUPAC Name2-(2,2-difluoroethyl)-1-(6-methylheptan-2-yl)guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/CC(F)F
InChIInChI=1S/C11H23F2N3/c1-8(2)5-4-6-9(3)16-11(14)15-7-10(12)13/h8-10H,4-7H2,1-3H3,(H3,14,15,16)
InChIKeyULNZIEGMTVOQIL-UHFFFAOYSA-N
XLogP2.37
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 52.37
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 2-(2,2-difluoroethyl)-1-(6-methylheptan-2-yl)guanidine?
The IUPAC name of 2-(2,2-difluoroethyl)-1-(6-methylheptan-2-yl)guanidine (CID 111757715) is 2-(2,2-difluoroethyl)-1-(6-methylheptan-2-yl)guanidine.
What is the SMILES notation for 2-(2,2-difluoroethyl)-1-(6-methylheptan-2-yl)guanidine?
The canonical SMILES for 2-(2,2-difluoroethyl)-1-(6-methylheptan-2-yl)guanidine is CC(C)CCCC(C)N/C(N)=N/CC(F)F.
What is the InChIKey of 2-(2,2-difluoroethyl)-1-(6-methylheptan-2-yl)guanidine?
The InChIKey is ULNZIEGMTVOQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23F2N3/c1-8(2)5-4-6-9(3)16-11(14)15-7-10(12)13/h8-10H,4-7H2,1-3H3,(H3,14,15,16).
What are the key properties of 2-(2,2-difluoroethyl)-1-(6-methylheptan-2-yl)guanidine?
2-(2,2-difluoroethyl)-1-(6-methylheptan-2-yl)guanidine has a molecular weight of 235.32 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-1-(6-methylheptan-2-yl)guanidine is sourced from PubChem (CID 111757715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).