2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine

C8H7BrF3N5 — CID 168605685

IUPAC2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N\c1c(F)cc(F)c(F)c1Br
InChIInChI=1S/C8H7BrF3N5/c9-4-5(12)2(10)1-3(11)6(4)16-8(15)17-7(13)14/h1H,(H6,13,14,15,16,17)
InChIKeyNQHSENMSPGWIQB-UHFFFAOYSA-N
MW310.08 g/mol
LogP1.09
Rot. Bonds1

About 2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine

2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine (PubChem CID 168605685) has the molecular formula C8H7BrF3N5 and a molecular weight of 310.08 g/mol. Its IUPAC name is 2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine
PubChem CID168605685
Molecular FormulaC8H7BrF3N5
Molecular Weight310.08 g/mol
Exact Mass308.98
IUPAC Name2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N\c1c(F)cc(F)c(F)c1Br
InChIInChI=1S/C8H7BrF3N5/c9-4-5(12)2(10)1-3(11)6(4)16-8(15)17-7(13)14/h1H,(H6,13,14,15,16,17)
InChIKeyNQHSENMSPGWIQB-UHFFFAOYSA-N
XLogP1.09
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.08
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine
CID 168602568
1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine
CID 21161438
2-[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
CID 168603393
1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine
CID 168605688
1-(diaminomethylidene)-2-(2,4,5-trifluorophenyl)guanidine
CID 168600515
2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine
CID 168605573
2-chloro-N'-(2,4-dibromo-3,6-difluorophenyl)ethanimidamide
CID 169365748
2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine
CID 168605355
1-(diaminomethylidene)-2-(2,6-dibromo-4-ethylphenyl)guanidine
CID 168601891
1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine
CID 23086866
2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168603454
1-(diaminomethylidene)-2-(3,5-difluoro-4-iodophenyl)guanidine;hydrochloride
CID 146317018

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine (CID 168605685) is 2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N\c1c(F)cc(F)c(F)c1Br.
What is the InChIKey of 2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is NQHSENMSPGWIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3N5/c9-4-5(12)2(10)1-3(11)6(4)16-8(15)17-7(13)14/h1H,(H6,13,14,15,16,17).
What are the key properties of 2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine?
2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 310.08 g/mol, XLogP of 1.09, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168605685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).