1-(5-amino-3,3-difluorocyclohexyl)-2-ethylguanidine

C9H18F2N4 — CID 163509412

IUPAC1-(5-amino-3,3-difluorocyclohexyl)-2-ethylguanidine
SMILESCC/N=C(\N)NC1CC(N)CC(F)(F)C1
InChIInChI=1S/C9H18F2N4/c1-2-14-8(13)15-7-3-6(12)4-9(10,11)5-7/h6-7H,2-5,12H2,1H3,(H3,13,14,15)
InChIKeyDBKMOPHHOLMDTC-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.43
Rot. Bonds2

About 1-(5-amino-3,3-difluorocyclohexyl)-2-ethylguanidine

1-(5-amino-3,3-difluorocyclohexyl)-2-ethylguanidine (PubChem CID 163509412) has the molecular formula C9H18F2N4 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(5-amino-3,3-difluorocyclohexyl)-2-ethylguanidine.

Molecular Properties

Compound Name1-(5-amino-3,3-difluorocyclohexyl)-2-ethylguanidine
PubChem CID163509412
Molecular FormulaC9H18F2N4
Molecular Weight220.27 g/mol
Exact Mass220.15
IUPAC Name1-(5-amino-3,3-difluorocyclohexyl)-2-ethylguanidine
SMILESCC/N=C(\N)NC1CC(N)CC(F)(F)C1
InChIInChI=1S/C9H18F2N4/c1-2-14-8(13)15-7-3-6(12)4-9(10,11)5-7/h6-7H,2-5,12H2,1H3,(H3,13,14,15)
InChIKeyDBKMOPHHOLMDTC-UHFFFAOYSA-N
XLogP0.43
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.43
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 1-(5-amino-3,3-difluorocyclohexyl)-2-ethylguanidine?
The IUPAC name of 1-(5-amino-3,3-difluorocyclohexyl)-2-ethylguanidine (CID 163509412) is 1-(5-amino-3,3-difluorocyclohexyl)-2-ethylguanidine.
What is the SMILES notation for 1-(5-amino-3,3-difluorocyclohexyl)-2-ethylguanidine?
The canonical SMILES for 1-(5-amino-3,3-difluorocyclohexyl)-2-ethylguanidine is CC/N=C(\N)NC1CC(N)CC(F)(F)C1.
What is the InChIKey of 1-(5-amino-3,3-difluorocyclohexyl)-2-ethylguanidine?
The InChIKey is DBKMOPHHOLMDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N4/c1-2-14-8(13)15-7-3-6(12)4-9(10,11)5-7/h6-7H,2-5,12H2,1H3,(H3,13,14,15).
What are the key properties of 1-(5-amino-3,3-difluorocyclohexyl)-2-ethylguanidine?
1-(5-amino-3,3-difluorocyclohexyl)-2-ethylguanidine has a molecular weight of 220.27 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-3,3-difluorocyclohexyl)-2-ethylguanidine is sourced from PubChem (CID 163509412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).