2-[(2-bromo-6-fluoroanilino)methyl]-1-(2-chloro-4-fluorophenyl)-1-methylguanidine

C15H14BrClF2N4 — CID 57175604

IUPAC2-[(2-bromo-6-fluoroanilino)methyl]-1-(2-chloro-4-fluorophenyl)-1-methylguanidine
SMILESCN(C(N)=NCNc1c(F)cccc1Br)c1ccc(F)cc1Cl
InChIInChI=1S/C15H14BrClF2N4/c1-23(13-6-5-9(18)7-11(13)17)15(20)22-8-21-14-10(16)3-2-4-12(14)19/h2-7,21H,8H2,1H3,(H2,20,22)
InChIKeyNGSLBNFNMBSPFJ-UHFFFAOYSA-N
MW403.66 g/mol
LogP4.20
Rot. Bonds4

About 2-[(2-bromo-6-fluoroanilino)methyl]-1-(2-chloro-4-fluorophenyl)-1-methylguanidine

2-[(2-bromo-6-fluoroanilino)methyl]-1-(2-chloro-4-fluorophenyl)-1-methylguanidine (PubChem CID 57175604) has the molecular formula C15H14BrClF2N4 and a molecular weight of 403.66 g/mol. Its IUPAC name is 2-[(2-bromo-6-fluoroanilino)methyl]-1-(2-chloro-4-fluorophenyl)-1-methylguanidine.

Molecular Properties

Compound Name2-[(2-bromo-6-fluoroanilino)methyl]-1-(2-chloro-4-fluorophenyl)-1-methylguanidine
PubChem CID57175604
Molecular FormulaC15H14BrClF2N4
Molecular Weight403.66 g/mol
Exact Mass402.01
IUPAC Name2-[(2-bromo-6-fluoroanilino)methyl]-1-(2-chloro-4-fluorophenyl)-1-methylguanidine
SMILESCN(C(N)=NCNc1c(F)cccc1Br)c1ccc(F)cc1Cl
InChIInChI=1S/C15H14BrClF2N4/c1-23(13-6-5-9(18)7-11(13)17)15(20)22-8-21-14-10(16)3-2-4-12(14)19/h2-7,21H,8H2,1H3,(H2,20,22)
InChIKeyNGSLBNFNMBSPFJ-UHFFFAOYSA-N
XLogP4.20
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.66
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[(2-bromo-6-fluoroanilino)methyl]-1-(2-chloro-4-fluorophenyl)-1-methylguanidine?
The IUPAC name of 2-[(2-bromo-6-fluoroanilino)methyl]-1-(2-chloro-4-fluorophenyl)-1-methylguanidine (CID 57175604) is 2-[(2-bromo-6-fluoroanilino)methyl]-1-(2-chloro-4-fluorophenyl)-1-methylguanidine.
What is the SMILES notation for 2-[(2-bromo-6-fluoroanilino)methyl]-1-(2-chloro-4-fluorophenyl)-1-methylguanidine?
The canonical SMILES for 2-[(2-bromo-6-fluoroanilino)methyl]-1-(2-chloro-4-fluorophenyl)-1-methylguanidine is CN(C(N)=NCNc1c(F)cccc1Br)c1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2-bromo-6-fluoroanilino)methyl]-1-(2-chloro-4-fluorophenyl)-1-methylguanidine?
The InChIKey is NGSLBNFNMBSPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClF2N4/c1-23(13-6-5-9(18)7-11(13)17)15(20)22-8-21-14-10(16)3-2-4-12(14)19/h2-7,21H,8H2,1H3,(H2,20,22).
What are the key properties of 2-[(2-bromo-6-fluoroanilino)methyl]-1-(2-chloro-4-fluorophenyl)-1-methylguanidine?
2-[(2-bromo-6-fluoroanilino)methyl]-1-(2-chloro-4-fluorophenyl)-1-methylguanidine has a molecular weight of 403.66 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-6-fluoroanilino)methyl]-1-(2-chloro-4-fluorophenyl)-1-methylguanidine is sourced from PubChem (CID 57175604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).