1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide

C16H23BrF3IN4 — CID 111978183

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Br)cc1F)NC1CCN(CC(F)F)CC1.I
InChIInChI=1S/C16H22BrF3N4.HI/c1-21-16(22-9-11-2-3-12(17)8-14(11)18)23-13-4-6-24(7-5-13)10-15(19)20;/h2-3,8,13,15H,4-7,9-10H2,1H3,(H2,21,22,23);1H
InChIKeyKWZAKXJBFWMZHQ-UHFFFAOYSA-N
MW535.19 g/mol
LogP3.60
Rot. Bonds5

About 1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide

1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide (PubChem CID 111978183) has the molecular formula C16H23BrF3IN4 and a molecular weight of 535.19 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
PubChem CID111978183
Molecular FormulaC16H23BrF3IN4
Molecular Weight535.19 g/mol
Exact Mass534.01
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Br)cc1F)NC1CCN(CC(F)F)CC1.I
InChIInChI=1S/C16H22BrF3N4.HI/c1-21-16(22-9-11-2-3-12(17)8-14(11)18)23-13-4-6-24(7-5-13)10-15(19)20;/h2-3,8,13,15H,4-7,9-10H2,1H3,(H2,21,22,23);1H
InChIKeyKWZAKXJBFWMZHQ-UHFFFAOYSA-N
XLogP3.60
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.19
LogP ≤ 53.60
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
CID 111978544
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
CID 111978459
1-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916086
1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine
CID 110934267
ethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329989
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017704
N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46444939
1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110934926
1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine
CID 111547191
1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
CID 110986550
1-cyclopentyl-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111779634

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide (CID 111978183) is 1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(Br)cc1F)NC1CCN(CC(F)F)CC1.I.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?
The InChIKey is KWZAKXJBFWMZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF3N4.HI/c1-21-16(22-9-11-2-3-12(17)8-14(11)18)23-13-4-6-24(7-5-13)10-15(19)20;/h2-3,8,13,15H,4-7,9-10H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?
1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide has a molecular weight of 535.19 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111978183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).