2-[(2,3,4-trifluoro-6-methoxyphenyl)methylideneamino]guanidine

C9H9F3N4O — CID 168591151

IUPAC2-[(2,3,4-trifluoro-6-methoxyphenyl)methylideneamino]guanidine
SMILESCOc1cc(F)c(F)c(F)c1C=NN=C(N)N
InChIInChI=1S/C9H9F3N4O/c1-17-6-2-5(10)8(12)7(11)4(6)3-15-16-9(13)14/h2-3H,1H3,(H4,13,14,16)
InChIKeyYHVLUPCKNILEPG-UHFFFAOYSA-N
MW246.19 g/mol
LogP0.72
Rot. Bonds3

About 2-[(2,3,4-trifluoro-6-methoxyphenyl)methylideneamino]guanidine

2-[(2,3,4-trifluoro-6-methoxyphenyl)methylideneamino]guanidine (PubChem CID 168591151) has the molecular formula C9H9F3N4O and a molecular weight of 246.19 g/mol. Its IUPAC name is 2-[(2,3,4-trifluoro-6-methoxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(2,3,4-trifluoro-6-methoxyphenyl)methylideneamino]guanidine
PubChem CID168591151
Molecular FormulaC9H9F3N4O
Molecular Weight246.19 g/mol
Exact Mass246.07
IUPAC Name2-[(2,3,4-trifluoro-6-methoxyphenyl)methylideneamino]guanidine
SMILESCOc1cc(F)c(F)c(F)c1C=NN=C(N)N
InChIInChI=1S/C9H9F3N4O/c1-17-6-2-5(10)8(12)7(11)4(6)3-15-16-9(13)14/h2-3H,1H3,(H4,13,14,16)
InChIKeyYHVLUPCKNILEPG-UHFFFAOYSA-N
XLogP0.72
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluoro-3-methoxyphenyl)methylideneamino]guanidine
CID 168592573
2-[[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 168591331
2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine
CID 168592496
2,3,4-trifluoro-6-methoxybenzaldehyde
CID 105443995
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methylideneamino]guanidine
CID 168592679
2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]guanidine
CID 2387812
2-[(3-ethoxy-4,5-difluorophenyl)methylideneamino]guanidine
CID 168590943
2-[(2,6-difluoro-3-hydroxyphenyl)methylideneamino]guanidine
CID 168591129
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]guanidine
CID 135460252
2-[(E)-[4-methoxy-3-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 87880684
2-[(2-hydroxy-3,5-dimethoxyphenyl)methylideneamino]guanidine
CID 168590530
2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine
CID 91364850

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4-trifluoro-6-methoxyphenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(2,3,4-trifluoro-6-methoxyphenyl)methylideneamino]guanidine (CID 168591151) is 2-[(2,3,4-trifluoro-6-methoxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(2,3,4-trifluoro-6-methoxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(2,3,4-trifluoro-6-methoxyphenyl)methylideneamino]guanidine is COc1cc(F)c(F)c(F)c1C=NN=C(N)N.
What is the InChIKey of 2-[(2,3,4-trifluoro-6-methoxyphenyl)methylideneamino]guanidine?
The InChIKey is YHVLUPCKNILEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O/c1-17-6-2-5(10)8(12)7(11)4(6)3-15-16-9(13)14/h2-3H,1H3,(H4,13,14,16).
What are the key properties of 2-[(2,3,4-trifluoro-6-methoxyphenyl)methylideneamino]guanidine?
2-[(2,3,4-trifluoro-6-methoxyphenyl)methylideneamino]guanidine has a molecular weight of 246.19 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4-trifluoro-6-methoxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 168591151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).