2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]guanidine

C12H16BrFN4 — CID 168592843

IUPAC2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]guanidine
SMILESCC(C)(C)c1cc(Br)c(F)c(C=NN=C(N)N)c1
InChIInChI=1S/C12H16BrFN4/c1-12(2,3)8-4-7(6-17-18-11(15)16)10(14)9(13)5-8/h4-6H,1-3H3,(H4,15,16,18)
InChIKeyZKUIDYYBYNWBOF-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.49
Rot. Bonds2

About 2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]guanidine

2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]guanidine (PubChem CID 168592843) has the molecular formula C12H16BrFN4 and a molecular weight of 315.19 g/mol. Its IUPAC name is 2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]guanidine
PubChem CID168592843
Molecular FormulaC12H16BrFN4
Molecular Weight315.19 g/mol
Exact Mass314.05
IUPAC Name2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]guanidine
SMILESCC(C)(C)c1cc(Br)c(F)c(C=NN=C(N)N)c1
InChIInChI=1S/C12H16BrFN4/c1-12(2,3)8-4-7(6-17-18-11(15)16)10(14)9(13)5-8/h4-6H,1-3H3,(H4,15,16,18)
InChIKeyZKUIDYYBYNWBOF-UHFFFAOYSA-N
XLogP2.49
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.49
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine
CID 168592496
N-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]aniline
CID 169382608
1-bromo-5-tert-butyl-2,3-difluorobenzene
CID 139993631
2-[(3,5-difluoro-2-methylphenyl)methylideneamino]guanidine
CID 168592471
2-[(3-bromo-4-fluorophenyl)methylideneamino]guanidine
CID 66841829
2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]guanidine
CID 168592991
2-[(E)-(2-bromo-4-iodophenyl)methylideneamino]guanidine
CID 10155813
2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]guanidine
CID 168590552
2-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]guanidine
CID 9057981
2-[(4-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]guanidine
CID 168591189
2-[(2-bromo-4-fluoro-6-hydroxyphenyl)methylideneamino]guanidine
CID 168591166
2-[[2,4-bis(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 86598831

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]guanidine (CID 168592843) is 2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]guanidine is CC(C)(C)c1cc(Br)c(F)c(C=NN=C(N)N)c1.
What is the InChIKey of 2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]guanidine?
The InChIKey is ZKUIDYYBYNWBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN4/c1-12(2,3)8-4-7(6-17-18-11(15)16)10(14)9(13)5-8/h4-6H,1-3H3,(H4,15,16,18).
What are the key properties of 2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]guanidine?
2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]guanidine has a molecular weight of 315.19 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]guanidine is sourced from PubChem (CID 168592843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).