1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine

C8H8F3N5 — CID 23086866

IUPAC1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(F)c(F)c1F
InChIInChI=1S/C8H8F3N5/c9-3-1-2-4(6(11)5(3)10)15-8(14)16-7(12)13/h1-2H,(H6,12,13,14,15,16)
InChIKeyGHVWROWLQKJRSL-UHFFFAOYSA-N
MW231.18 g/mol
LogP0.32
Rot. Bonds1

About 1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine

1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine (PubChem CID 23086866) has the molecular formula C8H8F3N5 and a molecular weight of 231.18 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine
PubChem CID23086866
Molecular FormulaC8H8F3N5
Molecular Weight231.18 g/mol
Exact Mass231.07
IUPAC Name1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(F)c(F)c1F
InChIInChI=1S/C8H8F3N5/c9-3-1-2-4(6(11)5(3)10)15-8(14)16-7(12)13/h1-2H,(H6,12,13,14,15,16)
InChIKeyGHVWROWLQKJRSL-UHFFFAOYSA-N
XLogP0.32
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine (CID 23086866) is 1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine is NC(N)=N/C(N)=N/c1ccc(F)c(F)c1F.
What is the InChIKey of 1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine?
The InChIKey is GHVWROWLQKJRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5/c9-3-1-2-4(6(11)5(3)10)15-8(14)16-7(12)13/h1-2H,(H6,12,13,14,15,16).
What are the key properties of 1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine?
1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine has a molecular weight of 231.18 g/mol, XLogP of 0.32, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine is sourced from PubChem (CID 23086866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).