2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]guanidine

C9H9F4N3O — CID 15786699

IUPAC2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]guanidine
SMILESNC(N)=Nc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C9H9F4N3O/c10-7(11)9(12,13)17-6-3-1-2-5(4-6)16-8(14)15/h1-4,7H,(H4,14,15,16)
InChIKeyDZLQUQRFYZPWPQ-UHFFFAOYSA-N
MW251.18 g/mol
LogP1.83
Rot. Bonds4

About 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]guanidine

2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]guanidine (PubChem CID 15786699) has the molecular formula C9H9F4N3O and a molecular weight of 251.18 g/mol. Its IUPAC name is 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]guanidine
PubChem CID15786699
Molecular FormulaC9H9F4N3O
Molecular Weight251.18 g/mol
Exact Mass251.07
IUPAC Name2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]guanidine
SMILESNC(N)=Nc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C9H9F4N3O/c10-7(11)9(12,13)17-6-3-1-2-5(4-6)16-8(14)15/h1-4,7H,(H4,14,15,16)
InChIKeyDZLQUQRFYZPWPQ-UHFFFAOYSA-N
XLogP1.83
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]guanidine?
The IUPAC name of 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]guanidine (CID 15786699) is 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]guanidine?
The canonical SMILES for 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]guanidine is NC(N)=Nc1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]guanidine?
The InChIKey is DZLQUQRFYZPWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4N3O/c10-7(11)9(12,13)17-6-3-1-2-5(4-6)16-8(14)15/h1-4,7H,(H4,14,15,16).
What are the key properties of 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]guanidine?
2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]guanidine has a molecular weight of 251.18 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]guanidine is sourced from PubChem (CID 15786699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).