2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]guanidine

C9H9F4N3 — CID 71510299

IUPAC2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C9H9F4N3/c10-7-2-1-5(4-16-8(14)15)3-6(7)9(11,12)13/h1-3H,4H2,(H4,14,15,16)
InChIKeyXAVPPZDXTNZOPJ-UHFFFAOYSA-N
MW235.18 g/mol
LogP1.62
Rot. Bonds2

About 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]guanidine

2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 71510299) has the molecular formula C9H9F4N3 and a molecular weight of 235.18 g/mol. Its IUPAC name is 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID71510299
Molecular FormulaC9H9F4N3
Molecular Weight235.18 g/mol
Exact Mass235.07
IUPAC Name2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C9H9F4N3/c10-7-2-1-5(4-16-8(14)15)3-6(7)9(11,12)13/h1-3H,4H2,(H4,14,15,16)
InChIKeyXAVPPZDXTNZOPJ-UHFFFAOYSA-N
XLogP1.62
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 51.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]guanidine (CID 71510299) is 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]guanidine is NC(N)=NCc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is XAVPPZDXTNZOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4N3/c10-7-2-1-5(4-16-8(14)15)3-6(7)9(11,12)13/h1-3H,4H2,(H4,14,15,16).
What are the key properties of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]guanidine?
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 235.18 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 71510299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).