1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine

C16H16BrF2N3 — CID 111264477

IUPAC1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(Br)c(F)c1)NCc1ccccc1F
InChIInChI=1S/C16H16BrF2N3/c1-20-16(22-10-12-4-2-3-5-14(12)18)21-9-11-6-7-13(17)15(19)8-11/h2-8H,9-10H2,1H3,(H2,20,21,22)
InChIKeyBWKDATKGNPUIAQ-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.59
Rot. Bonds4

About 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine

1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111264477) has the molecular formula C16H16BrF2N3 and a molecular weight of 368.23 g/mol. Its IUPAC name is 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111264477
Molecular FormulaC16H16BrF2N3
Molecular Weight368.23 g/mol
Exact Mass367.05
IUPAC Name1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(Br)c(F)c1)NCc1ccccc1F
InChIInChI=1S/C16H16BrF2N3/c1-20-16(22-10-12-4-2-3-5-14(12)18)21-9-11-6-7-13(17)15(19)8-11/h2-8H,9-10H2,1H3,(H2,20,21,22)
InChIKeyBWKDATKGNPUIAQ-UHFFFAOYSA-N
XLogP3.59
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.59
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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Related Compounds

1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111833372
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126942
1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181261
1-[[3-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111267044
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111795009
1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111566912
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111363148
1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111173878
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111264771
3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111266271
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014132

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (CID 111264477) is 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(Br)c(F)c1)NCc1ccccc1F.
What is the InChIKey of 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is BWKDATKGNPUIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2N3/c1-20-16(22-10-12-4-2-3-5-14(12)18)21-9-11-6-7-13(17)15(19)8-11/h2-8H,9-10H2,1H3,(H2,20,21,22).
What are the key properties of 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 368.23 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111264477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).