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

C8H7BrClF2N5 — CID 168602140

IUPAC2-(6-bromo-2-chloro-3,4-difluorophenyl)-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N\c1c(Br)cc(F)c(F)c1Cl
InChIInChI=1S/C8H7BrClF2N5/c9-2-1-3(11)5(12)4(10)6(2)16-8(15)17-7(13)14/h1H,(H6,13,14,15,16,17)
InChIKeyDKKADWSOBLHKFW-UHFFFAOYSA-N
MW326.53 g/mol
LogP1.60
Rot. Bonds1

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

2-(6-bromo-2-chloro-3,4-difluorophenyl)-1-(diaminomethylidene)guanidine (PubChem CID 168602140) has the molecular formula C8H7BrClF2N5 and a molecular weight of 326.53 g/mol. Its IUPAC name is 2-(6-bromo-2-chloro-3,4-difluorophenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(6-bromo-2-chloro-3,4-difluorophenyl)-1-(diaminomethylidene)guanidine
PubChem CID168602140
Molecular FormulaC8H7BrClF2N5
Molecular Weight326.53 g/mol
Exact Mass324.95
IUPAC Name2-(6-bromo-2-chloro-3,4-difluorophenyl)-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N\c1c(Br)cc(F)c(F)c1Cl
InChIInChI=1S/C8H7BrClF2N5/c9-2-1-3(11)5(12)4(10)6(2)16-8(15)17-7(13)14/h1H,(H6,13,14,15,16,17)
InChIKeyDKKADWSOBLHKFW-UHFFFAOYSA-N
XLogP1.60
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-chloro-3,4-difluorophenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(6-bromo-2-chloro-3,4-difluorophenyl)-1-(diaminomethylidene)guanidine (CID 168602140) is 2-(6-bromo-2-chloro-3,4-difluorophenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(6-bromo-2-chloro-3,4-difluorophenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(6-bromo-2-chloro-3,4-difluorophenyl)-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N\c1c(Br)cc(F)c(F)c1Cl.
What is the InChIKey of 2-(6-bromo-2-chloro-3,4-difluorophenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is DKKADWSOBLHKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClF2N5/c9-2-1-3(11)5(12)4(10)6(2)16-8(15)17-7(13)14/h1H,(H6,13,14,15,16,17).
What are the key properties of 2-(6-bromo-2-chloro-3,4-difluorophenyl)-1-(diaminomethylidene)guanidine?
2-(6-bromo-2-chloro-3,4-difluorophenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 326.53 g/mol, XLogP of 1.60, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-chloro-3,4-difluorophenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168602140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).