2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine

C8H6BrF3N4 — CID 168592496

IUPAC2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine
SMILESNC(N)=NN=Cc1c(F)cc(Br)c(F)c1F
InChIInChI=1S/C8H6BrF3N4/c9-4-1-5(10)3(6(11)7(4)12)2-15-16-8(13)14/h1-2H,(H4,13,14,16)
InChIKeyULNSMCOLCQQQMC-UHFFFAOYSA-N
MW295.06 g/mol
LogP1.47
Rot. Bonds2

About 2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine

2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine (PubChem CID 168592496) has the molecular formula C8H6BrF3N4 and a molecular weight of 295.06 g/mol. Its IUPAC name is 2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine
PubChem CID168592496
Molecular FormulaC8H6BrF3N4
Molecular Weight295.06 g/mol
Exact Mass293.97
IUPAC Name2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine
SMILESNC(N)=NN=Cc1c(F)cc(Br)c(F)c1F
InChIInChI=1S/C8H6BrF3N4/c9-4-1-5(10)3(6(11)7(4)12)2-15-16-8(13)14/h1-2H,(H4,13,14,16)
InChIKeyULNSMCOLCQQQMC-UHFFFAOYSA-N
XLogP1.47
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.06
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-[(2-bromo-4-fluoro-6-hydroxyphenyl)methylideneamino]guanidine
CID 168591166
2-[(2,6-difluoro-3-hydroxyphenyl)methylideneamino]guanidine
CID 168591129
2-[(3-bromo-4-fluorophenyl)methylideneamino]guanidine
CID 66841829
2-[(2,3,4-trifluoro-6-methoxyphenyl)methylideneamino]guanidine
CID 168591151
2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]guanidine
CID 168592843
2-[[3-bromo-5-[(diaminomethylidenehydrazinylidene)methyl]phenyl]methylideneamino]guanidine
CID 140931951
4-bromo-2,3,6-trifluorobenzaldehyde;N-ethylidenehydroxylamine
CID 175425796
2-[(E)-(3,4-dibromophenyl)methylideneamino]guanidine
CID 44542176
[2-[(diaminomethylidenehydrazinylidene)methyl]-3-fluorophenyl]boronic acid
CID 168592502
2-[[4-(bromomethyl)-2-fluorophenyl]methylideneamino]guanidine
CID 168591308
2-[(3-fluoro-4-hydroxyphenyl)methylideneamino]guanidine
CID 168592367
2-[[4-(bromomethyl)-3-fluorophenyl]methylideneamino]guanidine
CID 168591296

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine (CID 168592496) is 2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine is NC(N)=NN=Cc1c(F)cc(Br)c(F)c1F.
What is the InChIKey of 2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine?
The InChIKey is ULNSMCOLCQQQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N4/c9-4-1-5(10)3(6(11)7(4)12)2-15-16-8(13)14/h1-2H,(H4,13,14,16).
What are the key properties of 2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine?
2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine has a molecular weight of 295.06 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]guanidine is sourced from PubChem (CID 168592496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).