2-[2-(2,2-difluoroethoxy)ethyl]-1-propan-2-ylguanidine

C8H17F2N3O — CID 103090736

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCOCC(F)F
InChIInChI=1S/C8H17F2N3O/c1-6(2)13-8(11)12-3-4-14-5-7(9)10/h6-7H,3-5H2,1-2H3,(H3,11,12,13)
InChIKeySWRFKDKSVWYSJM-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.58
Rot. Bonds6

About 2-[2-(2,2-difluoroethoxy)ethyl]-1-propan-2-ylguanidine

2-[2-(2,2-difluoroethoxy)ethyl]-1-propan-2-ylguanidine (PubChem CID 103090736) has the molecular formula C8H17F2N3O and a molecular weight of 209.24 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-1-propan-2-ylguanidine
PubChem CID103090736
Molecular FormulaC8H17F2N3O
Molecular Weight209.24 g/mol
Exact Mass209.13
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCOCC(F)F
InChIInChI=1S/C8H17F2N3O/c1-6(2)13-8(11)12-3-4-14-5-7(9)10/h6-7H,3-5H2,1-2H3,(H3,11,12,13)
InChIKeySWRFKDKSVWYSJM-UHFFFAOYSA-N
XLogP0.58
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-Cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 62406046
2-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 62406047
1-Cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 62406048
1-Propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63362587
1-Ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63362590
1-Cyclohexyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363232
2-Propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363233
2-(2-Methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363234
1-Tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363235
1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 75532858
2,2,2-trifluoroethyl N,N'-di(propan-2-yl)carbamimidate
CID 101380510
1-Cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]guanidine
CID 103090725

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-1-propan-2-ylguanidine (CID 103090736) is 2-[2-(2,2-difluoroethoxy)ethyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-1-propan-2-ylguanidine is CC(C)N/C(N)=N/CCOCC(F)F.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-1-propan-2-ylguanidine?
The InChIKey is SWRFKDKSVWYSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F2N3O/c1-6(2)13-8(11)12-3-4-14-5-7(9)10/h6-7H,3-5H2,1-2H3,(H3,11,12,13).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-1-propan-2-ylguanidine?
2-[2-(2,2-difluoroethoxy)ethyl]-1-propan-2-ylguanidine has a molecular weight of 209.24 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 103090736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).