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

C9H8F5N3 — CID 57120718

IUPAC2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]guanidine
SMILESNC(N)=Nc1cccc(C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C9H8F5N3/c10-8(11,9(12,13)14)5-2-1-3-6(4-5)17-7(15)16/h1-4H,(H4,15,16,17)
InChIKeyYVTGVONEIRTXLL-UHFFFAOYSA-N
MW253.17 g/mol
LogP2.25
Rot. Bonds2

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

2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]guanidine (PubChem CID 57120718) has the molecular formula C9H8F5N3 and a molecular weight of 253.17 g/mol. Its IUPAC name is 2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]guanidine
PubChem CID57120718
Molecular FormulaC9H8F5N3
Molecular Weight253.17 g/mol
Exact Mass253.06
IUPAC Name2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]guanidine
SMILESNC(N)=Nc1cccc(C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C9H8F5N3/c10-8(11,9(12,13)14)5-2-1-3-6(4-5)17-7(15)16/h1-4H,(H4,15,16,17)
InChIKeyYVTGVONEIRTXLL-UHFFFAOYSA-N
XLogP2.25
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 52.25
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]guanidine?
The IUPAC name of 2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]guanidine (CID 57120718) is 2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]guanidine.
What is the SMILES notation for 2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]guanidine?
The canonical SMILES for 2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]guanidine is NC(N)=Nc1cccc(C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]guanidine?
The InChIKey is YVTGVONEIRTXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5N3/c10-8(11,9(12,13)14)5-2-1-3-6(4-5)17-7(15)16/h1-4H,(H4,15,16,17).
What are the key properties of 2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]guanidine?
2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]guanidine has a molecular weight of 253.17 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]guanidine is sourced from PubChem (CID 57120718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).