2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine

C8H8BrClFN5 — CID 168605573

IUPAC2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N\c1c(F)ccc(Br)c1Cl
InChIInChI=1S/C8H8BrClFN5/c9-3-1-2-4(11)6(5(3)10)15-8(14)16-7(12)13/h1-2H,(H6,12,13,14,15,16)
InChIKeyUPWAMTLVDQCPFZ-UHFFFAOYSA-N
MW308.54 g/mol
LogP1.46
Rot. Bonds1

About 2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine

2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine (PubChem CID 168605573) has the molecular formula C8H8BrClFN5 and a molecular weight of 308.54 g/mol. Its IUPAC name is 2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine
PubChem CID168605573
Molecular FormulaC8H8BrClFN5
Molecular Weight308.54 g/mol
Exact Mass306.96
IUPAC Name2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N\c1c(F)ccc(Br)c1Cl
InChIInChI=1S/C8H8BrClFN5/c9-3-1-2-4(11)6(5(3)10)15-8(14)16-7(12)13/h1-2H,(H6,12,13,14,15,16)
InChIKeyUPWAMTLVDQCPFZ-UHFFFAOYSA-N
XLogP1.46
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.54
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid
CID 168604816
1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine
CID 168601731
2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine
CID 168605685
1-(diaminomethylidene)-2-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]guanidine
CID 168602568
2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine
CID 168605355
1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine
CID 168605688
2-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
CID 168605940
1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine
CID 23086866
1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine
CID 21161438
bis(2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine);cyclohexane
CID 70021727
2-[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
CID 168603393
1-(diaminomethylidene)-2-(2,4,5-trifluorophenyl)guanidine
CID 168600515

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine (CID 168605573) is 2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N\c1c(F)ccc(Br)c1Cl.
What is the InChIKey of 2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is UPWAMTLVDQCPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClFN5/c9-3-1-2-4(11)6(5(3)10)15-8(14)16-7(12)13/h1-2H,(H6,12,13,14,15,16).
What are the key properties of 2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine?
2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 308.54 g/mol, XLogP of 1.46, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168605573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).