2-(2,2-difluoroethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine

C11H21F2N3O — CID 111979611

IUPAC2-(2,2-difluoroethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
SMILESCCN/C(=N\CC(F)F)NC1CCC(O)CC1
InChIInChI=1S/C11H21F2N3O/c1-2-14-11(15-7-10(12)13)16-8-3-5-9(17)6-4-8/h8-10,17H,2-7H2,1H3,(H2,14,15,16)
InChIKeyAKHBGHIRSPNGJS-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.11
Rot. Bonds4

About 2-(2,2-difluoroethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine

2-(2,2-difluoroethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine (PubChem CID 111979611) has the molecular formula C11H21F2N3O and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
PubChem CID111979611
Molecular FormulaC11H21F2N3O
Molecular Weight249.30 g/mol
Exact Mass249.17
IUPAC Name2-(2,2-difluoroethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
SMILESCCN/C(=N\CC(F)F)NC1CCC(O)CC1
InChIInChI=1S/C11H21F2N3O/c1-2-14-11(15-7-10(12)13)16-8-3-5-9(17)6-4-8/h8-10,17H,2-7H2,1H3,(H2,14,15,16)
InChIKeyAKHBGHIRSPNGJS-UHFFFAOYSA-N
XLogP1.11
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-ethyl-3-(4-hydroxycyclohexyl)guanidine?
The IUPAC name of 2-(2,2-difluoroethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine (CID 111979611) is 2-(2,2-difluoroethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine.
What is the SMILES notation for 2-(2,2-difluoroethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine?
The canonical SMILES for 2-(2,2-difluoroethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine is CCN/C(=N\CC(F)F)NC1CCC(O)CC1.
What is the InChIKey of 2-(2,2-difluoroethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine?
The InChIKey is AKHBGHIRSPNGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2N3O/c1-2-14-11(15-7-10(12)13)16-8-3-5-9(17)6-4-8/h8-10,17H,2-7H2,1H3,(H2,14,15,16).
What are the key properties of 2-(2,2-difluoroethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine?
2-(2,2-difluoroethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine has a molecular weight of 249.30 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine is sourced from PubChem (CID 111979611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).