1-(2-bromo-6-chloro-4-fluorophenyl)-1-methylguanidine

C8H8BrClFN3 — CID 57046931

IUPAC1-(2-bromo-6-chloro-4-fluorophenyl)-1-methylguanidine
SMILES[H]/N=C(\N)N(C)c1c(Cl)cc(F)cc1Br
InChIInChI=1S/C8H8BrClFN3/c1-14(8(12)13)7-5(9)2-4(11)3-6(7)10/h2-3H,1H3,(H3,12,13)
InChIKeyNJOIDZWCIFNNEY-UHFFFAOYSA-N
MW280.53 g/mol
LogP2.57
Rot. Bonds1

About 1-(2-bromo-6-chloro-4-fluorophenyl)-1-methylguanidine

1-(2-bromo-6-chloro-4-fluorophenyl)-1-methylguanidine (PubChem CID 57046931) has the molecular formula C8H8BrClFN3 and a molecular weight of 280.53 g/mol. Its IUPAC name is 1-(2-bromo-6-chloro-4-fluorophenyl)-1-methylguanidine.

Molecular Properties

Compound Name1-(2-bromo-6-chloro-4-fluorophenyl)-1-methylguanidine
PubChem CID57046931
Molecular FormulaC8H8BrClFN3
Molecular Weight280.53 g/mol
Exact Mass278.96
IUPAC Name1-(2-bromo-6-chloro-4-fluorophenyl)-1-methylguanidine
SMILES[H]/N=C(\N)N(C)c1c(Cl)cc(F)cc1Br
InChIInChI=1S/C8H8BrClFN3/c1-14(8(12)13)7-5(9)2-4(11)3-6(7)10/h2-3H,1H3,(H3,12,13)
InChIKeyNJOIDZWCIFNNEY-UHFFFAOYSA-N
XLogP2.57
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.53
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 1-(2-bromo-6-chloro-4-fluorophenyl)-1-methylguanidine?
The IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-1-methylguanidine (CID 57046931) is 1-(2-bromo-6-chloro-4-fluorophenyl)-1-methylguanidine.
What is the SMILES notation for 1-(2-bromo-6-chloro-4-fluorophenyl)-1-methylguanidine?
The canonical SMILES for 1-(2-bromo-6-chloro-4-fluorophenyl)-1-methylguanidine is [H]/N=C(\N)N(C)c1c(Cl)cc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-6-chloro-4-fluorophenyl)-1-methylguanidine?
The InChIKey is NJOIDZWCIFNNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClFN3/c1-14(8(12)13)7-5(9)2-4(11)3-6(7)10/h2-3H,1H3,(H3,12,13).
What are the key properties of 1-(2-bromo-6-chloro-4-fluorophenyl)-1-methylguanidine?
1-(2-bromo-6-chloro-4-fluorophenyl)-1-methylguanidine has a molecular weight of 280.53 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-chloro-4-fluorophenyl)-1-methylguanidine is sourced from PubChem (CID 57046931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).